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CAS No.: | 902837-26-7 |
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Name: | 4-PYRROLIDIN-1-YL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C14H26N2O2 |
Molecular Weight: | 254.373 |
Synonyms: | 1-Boc-4-Pyrrolidin-1-yl-piperidine;4-(1-Pyrrolidinyl)-1-piperidinecarboxylicacid 1,1-dimethylethyl ester;1-Piperidinecarboxylic acid, 4-(1-pyrrolidinyl)-, 1,1-diMethylethyl ester |
Density: | 1.068 g/cm3 |
Boiling Point: | 333.027 °C at 760 mmHg |
Flash Point: | 155.209 °C |
PSA: | 32.78000 |
LogP: | 2.35750 |
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The 1-Piperidinecarboxylicacid, 4-(1-pyrrolidinyl)-, 1,1-dimethylethyl ester, with CAS registry number 902837-26-7, has the systematic name of tert-butyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate. And the chemical formula of this chemical is C14H26N2O2.
Physical properties of 1-Piperidinecarboxylicacid, 4-(1-pyrrolidinyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.008; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 2.141; (8)#H bond acceptors: 4; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 32.78 Å2; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 71.497 cm3; (14)Molar Volume: 238.127 cm3; (15)Polarizability: 28.344×10-24cm3; (16)Surface Tension: 41.444 dyne/cm; (17)Enthalpy of Vaporization: 57.585 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCC(CC1)N2CCCC2
(2)InChI: InChI=1/C14H26N2O2/c1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15/h12H,4-11H2,1-3H3
(3)InChIKey: KJJXFFZNVKNQAC-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15/h12H,4-11H2,1-3H3
(5)Std. InChIKey: KJJXFFZNVKNQAC-UHFFFAOYSA-N