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130658-14-9

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Basic Information
CAS No.: 130658-14-9
Name: 4-OXO-HEXAHYDRO-CYCLOPENTA[C]PYRROLE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data: 4
Molecular Structure:
Molecular Structure of 130658-14-9 (4-OXO-HEXAHYDRO-CYCLOPENTA[C]PYRROLE-2-CARBOXYLIC ACID TERT-BUTYL ESTER)
Formula: C12H19NO3
Molecular Weight: 225.288
Synonyms: Cyclopenta[c]pyrrole-2(1H)-carboxylicacid, hexahydro-4-oxo-, 1,1-dimethylethyl ester, cis-;cis-4-Oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylic acid tert-butyl ester;
Density: 1.139g/cm3
Boiling Point: 325.8 °C at 760 mmHg
Flash Point: 150.8 °C
PSA: 46.61000
LogP: 1.77030
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Specification

The Cyclopenta[c]pyrrole-2(1H)-carboxylicacid, hexahydro-4-oxo-, 1,1-dimethylethyl ester, (3aR,6aS)-rel-, with CAS registry number 130658-14-9, belongs to the following product category: Pharmacetical. It has the systematic name of tert-butyl 6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate. And the chemical formula of this chemical is C12H19NO3.

Physical properties of Cyclopenta[c]pyrrole-2(1H)-carboxylicacid, hexahydro-4-oxo-, 1,1-dimethylethyl ester, (3aR,6aS)-rel-: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 0.63; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 46.61 Å2; (9)Index of Refraction: 1.507; (10)Molar Refractivity: 58.84 cm3; (11)Molar Volume: 197.6 cm3; (12)Polarizability: 23.32×10-24cm3; (13)Surface Tension: 41.1 dyne/cm; (14)Density: 1.139 g/cm3; (15)Flash Point: 150.8 °C; (16)Enthalpy of Vaporization: 56.79 kJ/mol; (17)Boiling Point: 325.8 °C at 760 mmHg; (18)Vapour Pressure: 0.000225 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CC2CCC(=O)C2C1
(2)InChI: InChI=1/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-5-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3
(3)InChIKey: MZQZNAQWIOWKSR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-8-4-5-10(14)9(8)7-13/h8-9H,4-7H2,1-3H3
(5)Std. InChIKey: MZQZNAQWIOWKSR-UHFFFAOYSA-N