(3aS,6aS)-N-tert-butyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase ID: 272293
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: N1(C(=O)NC(C)(C)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)NC(C)(C)C
• InChI: InChI=1S/C11H21N3O/c1-11(2,3)13-10(15)14-5-4-8-6-12-7-9(8)14/h8-9,12H,4-7H2,1-3H3,(H,13,15)/t8-,9+/m0/s1
• InChIKey: RUVCJMYPWLYFDY-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-tert-butyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-tert-butyl-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
• Synonyms: (3aS,6aS)-N-tert-butyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

Database IDs

• MDL Number: MFCD12082794
• PubChem SID: 164328203
• PubChem CID: 43596696

CALCULATED PROPERTIES

• Acid pKa: 15.522415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.283248
• LogD (pH = 7.4): -2.8966098
• Log P: -0.04925689
• Molar Refractivity: 59.6141 cm^3
• Polarizability: 23.405476 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%