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CAS No.: | 454713-13-4 |
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Name: | (S)-1-Benzyl-3-N-Boc-aminopiperidine |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C17H26N2O2 |
Molecular Weight: | 290.406 |
Synonyms: | (R)1-Benzyl-3-[(tert-butoxycarbonyl)amino]piperidine; |
Density: | 1.07 g/cm3 |
Boiling Point: | 400.9 °C at 760 mmHg |
Flash Point: | 196.2 °C |
Safety: | 24/25 |
PSA: | 41.57000 |
LogP: | 3.50450 |
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The systematic name of (S)-1-Benzyl-3-N-Boc-aminopiperidine is tert-butyl N-[(3R)-1-benzyl-3-piperidyl]carbamate. With the CAS registry number 454713-13-4, it is also named as Carbamic acid, N-[(3R)-1-(phenylmethyl)-3-piperidinyl]-, 1,1-dimethylethyl ester. In addition, its molecular formula is C17H26N2O2 and molecular weight is 290.40.
The other characteristics of (S)-1-Benzyl-3-N-Boc-aminopiperidine can be summarized as: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 2.42; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 41.57 Å2; (9)Index of Refraction: 1.542; (10)Molar Refractivity: 85.01 cm3; (11)Molar Volume: 269.9 cm3; (12)Polarizability: 33.7×10-24cm3; (13)Surface Tension: 42.4 dyne/cm; (14)Density: 1.07 g/cm3; (15)Flash Point: 196.2 °C; (16)Enthalpy of Vaporization: 65.18 kJ/mol; (17)Boiling Point: 400.9 °C at 760 mmHg; (18)Vapour Pressure: 1.23E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)N[C@@H]2CCCN(Cc1ccccc1)C2
(2)InChI: InChI=1/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)/t15-/m1/s1
(3)InChIKey: IJLXSEZUQISPRL-OAHLLOKOBU
(4)Std. InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)/t15-/m1/s1
(5)Std. InChIKey: IJLXSEZUQISPRL-OAHLLOKOSA-N