(1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester supplier

Name
Octahydro-cyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester
EINECS
CAS No. 714194-68-0
Article Data5
CAS DataBase
Density 1.025 g/cm³
Solubility
Melting Point
Formula C₁₂H₂₁NO₂
Boiling Point 278.566 °C at 760 mmHg
Molecular Weight 211.304
Flash Point 122.273 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 38.33000
LogP 2.04500

(1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester 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 C₁₂H₂₁NO₂and 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

Product Name

Octahydro-cyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester

(1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester Specification

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