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714194-68-0

Basic Information
CAS No.: 714194-68-0
Name: Octahydro-cyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester
Article Data: 5
Molecular Structure:
Molecular Structure of 714194-68-0 (Octahydro-cyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester)
Formula: C12H21NO2
Molecular Weight: 211.304
Synonyms: Cyclopenta[c]pyrrole-1-carboxylic acid, octahydro-, 1,1-dimethylethyl ester, (1S,3aR,6aS)-;tert-Butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate;
Density: 1.025 g/cm3
Boiling Point: 278.566 °C at 760 mmHg
Flash Point: 122.273 °C
PSA: 38.33000
LogP: 2.04500
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Specification

The (1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester, with the CAS registry number 714194-68-0, is also known as tert-Butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate. This chemical's molecular formula is C12H21NO2 and molecular weight is 211.30. What's more, its systematic name is 2-Methyl-2-propanyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate.

Physical properties of (1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester are: (1)ACD/LogP: 2.107; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): 0.10; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 3.28; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 58.497 cm3; (15)Molar Volume: 206.165 cm3; (16)Polarizability: 23.19×10-24cm3; (17)Surface Tension: 33.38 dyne/cm; (18)Density: 1.025 g/cm3; (19)Flash Point: 122.273 °C; (20)Enthalpy of Vaporization: 51.72 kJ/mol; (21)Boiling Point: 278.566 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1
(2)Std. InChI: InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10/h8-10,13H,4-7H2,1-3H3/t8-,9-,10-/m0/s1
(3)Std. InChIKey: NEKNRPZRUGJBHN-GUBZILKMSA-N