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132414-80-3

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Basic Information
CAS No.: 132414-80-3
Name: TERT-BUTYL 1-BENZYLHEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE
Article Data: 2
Molecular Structure:
Molecular Structure of 132414-80-3 (TERT-BUTYL 1-BENZYLHEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE)
Formula: C18H26N2O2
Molecular Weight: 302.417
Synonyms: 1-Benzyl-5-Boc-hexahydropyrrolo[3,4-b]pyrrole;
Density: 1.117 g/cm3
Boiling Point: 393.4 °C at 760 mmHg
Flash Point: 191.7 °C
PSA: 32.78000
LogP: 3.00360
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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