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Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester

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Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester

EINECS N/A
CAS No. 132414-80-3 Density 1.117 g/cm3
PSA 32.78000 LogP 3.00360
Solubility N/A Melting Point N/A
Formula C18H26N2O2 Boiling Point 393.4 °C at 760 mmHg
Molecular Weight 302.417 Flash Point 191.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 132414-80-3 (TERT-BUTYL 1-BENZYLHEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE) Hazard Symbols N/A
Synonyms

1-Benzyl-5-Boc-hexahydropyrrolo[3,4-b]pyrrole;

Article Data 2

Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester Specification

The Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester, with the CAS registry number of 132414-80-3, is also known as 1-Benzyl-5-Boc-hexahydropyrrolo[3,4-b]pyrrole. Its molecular formula is C18H26N2O2 and molecular weight is 302.4112. What's more, its IUPAC name is tert-Butyl 1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Physical properties about the Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-1-(phenylmethyl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 3.45; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 39.36; (8)#H bond acceptors: 4; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 32.78 Å2; (12)Index of Refraction: 1.554; (13)Molar Refractivity: 86.83 cm3; (14)Molar Volume: 270.5 cm3; (15)Surface Tension: 43.7 dyne/cm; (16)Density: 1.117 g/cm3; (17)Flash Point: 191.7 °C; (18)Enthalpy of Vaporization: 64.33 kJ/mol; (19)Boiling Point: 393.4 °C at 760 mmHg; (20)Vapour Pressure: 2.13E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N1CC3C(C1)CCN3Cc2ccccc2
(2) InChI: InChI=1/C18H26N2O2/c1-18(2,3)22-17(21)20-12-15-9-10-19(16(15)13-20)11-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
(3) InChIKey: YESBJFJJWMHILD-UHFFFAOYAL

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