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CAS No.: | 134002-25-8 |
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Name: | 3-(S)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C18H20N2O |
Molecular Weight: | 280.37 |
Synonyms: | 3-Pyrrolidineacetamide,a,a-diphenyl-, (S)-;(S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine;(S)-3-(Carbamoyldiphenylmethyl)pyrrolidine; |
EINECS: | 1533716-785-6 |
Density: | 1.147 g/cm3 |
Melting Point: | 114-118 °C |
Boiling Point: | 488.5 °C at 760 mmHg |
Flash Point: | 249.2 °C |
PSA: | 170.18000 |
LogP: | 0.97400 |
(S)-2,2-diphenyl-2-(pyrrolidin-3-yl)-acetonitrile
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
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With sulfuric acid In water at 85 - 90℃; for 14h; | 100% |
With sulfuric acid at 85 - 90℃; for 12h; | 76% |
Stage #1: (S)-2,2-diphenyl-2-(pyrrolidin-3-yl)-acetonitrile With water; sulfuric acid at 90℃; for 24h; Stage #2: With sodium hydroxide In water pH=12; | 58% |
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
---|---|
Stage #1: 3-(R,S)-(1-carbamoyl-1,1-diphenyl-methyl)pyrrolidine With tartaric acid In ethanol for 10 - 20h; Stage #2: In methanol at 70℃; for 15h; | 58% |
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
---|---|
With sodium hydroxide In methanol; water | 58% |
With sodium hydroxide; water In dichloromethane pH=12; | |
With sodium hydroxide In water; ethyl acetate Product distribution / selectivity; | |
With sodium hydroxide In water at 25 - 60℃; for 0.333333h; pH=12 - 14; Product distribution / selectivity; | |
With sodium hydroxide In water; toluene pH=12; Product distribution / selectivity; |
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
---|---|
With sodium hydroxide In dichloromethane; water at 25 - 30℃; for 0.0833333h; |
(3R)-pyrrolidinol
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
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With sulfuric acid; sodium hydroxide In dichloromethane; water at 50 - 105℃; pH=10 - 12; |
(S)-2,2-diphenyl-2-[1-(tert-butyloxycarbonyl)-3-pyrrolidinyl]acetonitrile
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
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Stage #1: (S)-2,2-diphenyl-2-[1-(tert-butyloxycarbonyl)-3-pyrrolidinyl]acetonitrile With sulfuric acid at 110℃; Stage #2: With sodium hydroxide In water at 30℃; pH=10 - 12; | |
Multi-step reaction with 2 steps 1: hydrogenchloride / methanol / 7 h / 20 - 30 °C 2: sulfuric acid / 12 h / 85 - 90 °C View Scheme |
(S)-diphenyl-[1-(toluene-4-sulfonyl)-pyrrolidin-3-yl]-acetonitrile
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: hydrogen bromide / water; phenol / 4 h / Heating / reflux 2.1: sulfuric acid / 10 h / 95 - 100 °C 2.2: 25 - 30 °C View Scheme |
Diphenylacetonitrile
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
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Multi-step reaction with 3 steps 1.1: potassium hydroxide / N,N-dimethyl-formamide / 2 h 1.2: 5 h / 95 - 100 °C 2.1: hydrogen bromide / water; phenol / 4 h / Heating / reflux 3.1: sulfuric acid / 10 h / 95 - 100 °C 3.2: 25 - 30 °C View Scheme |
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / 0.25 h / 50 - 60 °C / pH 12 2.1: sulfuric acid / 10 h / 95 - 100 °C 2.2: 25 - 30 °C View Scheme |
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
N-(5-bromopentyl)phthalimide
2-{(S)-1-[5-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)pentyl]pyrrolidin-3-yl}-2,2-diphenylacetamide
Conditions | Yield |
---|---|
With triethylamine In acetonitrile at 55℃; for 8h; | 100% |
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The systematic name of 3-(S)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine is 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide. With the CAS registry number 134002-25-8, it is also named as (S)-alpha,alphal-Diphenyl-3-pyrrolidineacetamide. The product's categories are Pharmaceutical Material and Intermeidates; APIs Intermediate; Benzenes. In addition, its molecular formula is C18H20N2O and molecular weight is 280.36.
The other characteristics of 3-(S)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine can be summarized as: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 55.12 Å2; (11)Index of Refraction: 1.596; (12)Molar Refractivity: 83.12 cm3; (13)Molar Volume: 244.3 cm3; (14)Polarizability: 32.95×10-24cm3; (15)Surface Tension: 48.3 dyne/cm; (16)Density: 1.147 g/cm3; (17)Flash Point: 249.2 °C; (18)Melting point: 114-118 °C; (19)Enthalpy of Vaporization: 75.46 kJ/mol; (20)Boiling Point: 488.5 °C at 760 mmHg; (21)Vapour Pressure: 1.08E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N)C(c1ccccc1)(c2ccccc2)[C@H]3CNCC3
(2)InChI: InChI=1/C18H20N2O/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H2,19,21)/t16-/m1/s1
(3)InChIKey: IVJSBKKYHVODFT-MRXNPFEDBC
(4)Std. InChI: InChI=1S/C18H20N2O/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H2,19,21)/t16-/m1/s1
(5)Std. InChIKey: IVJSBKKYHVODFT-MRXNPFEDSA-N