3-amino-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizine-2-carboxamide

• ChemBase ID: 280214
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: C1(=C(N2C(C1=O)CCC2)N)C(=O)N
• Canonical SMILES: NC(=O)C1=C(N)N2C(C1=O)CCC2
• InChI: InChI=1S/C8H11N3O2/c9-7-5(8(10)13)6(12)4-2-1-3-11(4)7/h4H,1-3,9H2,(H2,10,13)
• InChIKey: LAHKHBNPSCYVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizine-2-carboxamide
• IUPAC Traditional name: 3-amino-1-oxo-5,6,7,7a-tetrahydropyrrolizine-2-carboxamide
• Synonyms: 3-amino-1-oxo-5,6,7,7a-tetrahydro-1H-pyrrolizine-2-carboxamide

Database IDs

• MDL Number: MFCD09702226
• PubChem SID: 180665745
• PubChem CID: 16228865

CALCULATED PROPERTIES

• Acid pKa: 5.155684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.346512
• LogD (pH = 7.4): -3.0260293
• Log P: -1.1020496
• Molar Refractivity: 56.1067 cm^3
• Polarizability: 17.397848 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.581

Product Information

• Purity: 95%