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185693-02-1

Basic Information
CAS No.: 185693-02-1
Name: HEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Molecular Structure:
Molecular Structure of 185693-02-1 (HEXAHYDRO-PYRROLO[3,4-B]PYRROLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
Formula: C11H20N2O2
Molecular Weight: 212.292
Synonyms: tert-Butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate;
Density: 1.076 g/cm3
Boiling Point: 295.397 °C at 760 mmHg
Flash Point: 132.451 °C
PSA: 41.57000
LogP: 1.48190
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Specification

The Pyrrolo[3,4-b]pyrrole-1(2H)-carboxylicacid, hexahydro-, 1,1-dimethylethyl ester, with the CAS registry number 185693-02-1, is also known as tert-Butyl hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxylate. This chemical's molecular formula is C11H20N2O2 and molecular weight is 212.2887. What's more, both its IUPAC name and systematic name are the same which is tert-Butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate.

Physical properties about Pyrrolo[3,4-b]pyrrole-1(2H)-carboxylicacid, hexahydro-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 41.57 Å2; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 57.452 cm3; (13)Molar Volume: 197.228 cm3; (14)Polarizability: 22.776×10-24 cm3; (15)Surface Tension: 36.224 dyne/cm; (16)Density: 1.076 g/cm3; (17)Flash Point: 132.451 °C; (18)Enthalpy of Vaporization: 53.51 kJ/mol; (19)Boiling Point: 295.397 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N1CCC2C1CNC2
(2) InChI: InChI=1/C11H20N2O2/c1-11(2,3)15-10(14)13-5-4-8-6-12-7-9(8)13/h8-9,12H,4-7H2,1-3H3
(3) InChIKey: OIKZNKIPPFFTKA-UHFFFAOYAY