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

• ChemBase ID: 272292
• Molecular Formular: C10H19N3O
• Molecular Mass: 197.27736
• Monoisotopic Mass: 197.15281224
• SMILES: N1(C(=O)NC(C)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: CC(NC(=O)N1CC[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C10H19N3O/c1-7(2)12-10(14)13-4-3-8-5-11-6-9(8)13/h7-9,11H,3-6H2,1-2H3,(H,12,14)/t8-,9+/m0/s1
• InChIKey: NDYCOZOMJNUSQA-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12082785
• PubChem SID: 164328202
• PubChem CID: 43596671

CALCULATED PROPERTIES

• Acid pKa: 15.57366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5638244
• LogD (pH = 7.4): -3.1771865
• Log P: -0.32983357
• Molar Refractivity: 54.9759 cm^3
• Polarizability: 21.566858 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%