3-amino-1-oxo-1H,4aH,5H,6H,7H,8H,8aH,9H,9aH-cyclohexa[b]pyrrolizine-2-carboxamide

• ChemBase ID: 280227
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N12C(=C(C(=O)C1CC1C2CCCC1)C(=O)N)N
• Canonical SMILES: NC(=O)C1=C(N)N2C(C1=O)CC1C2CCCC1
• InChI: InChI=1S/C12H17N3O2/c13-11-9(12(14)17)10(16)8-5-6-3-1-2-4-7(6)15(8)11/h6-8H,1-5,13H2,(H2,14,17)
• InChIKey: VFRHSXCIVSDCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-oxo-1H,4aH,5H,6H,7H,8H,8aH,9H,9aH-cyclohexa[b]pyrrolizine-2-carboxamide
• IUPAC Traditional name: 3-amino-1-oxo-4aH,5H,6H,7H,8H,8aH,9H,9aH-cyclohexa[b]pyrrolizine-2-carboxamide
• Synonyms: 3-amino-1-oxo-4a,5,6,7,8,8a,9,9a-octahydro-1H-pyrrolo[1,2-a]indole-2-carboxamide

Database IDs

• MDL Number: MFCD09702239
• PubChem SID: 180665758
• PubChem CID: 16228878

CALCULATED PROPERTIES

• Acid pKa: 5.1860585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22123042
• LogD (pH = 7.4): -1.8457928
• Log P: -0.09610278
• Molar Refractivity: 72.3199 cm^3
• Polarizability: 23.997461 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%