3-amino-1-(oxan-4-yl)pyrrolidin-2-one

• ChemBase ID: 286024
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(=O)C(CC1)N)C1CCOCC1
• Canonical SMILES: O=C1C(N)CCN1C1CCOCC1
• InChI: InChI=1S/C9H16N2O2/c10-8-1-4-11(9(8)12)7-2-5-13-6-3-7/h7-8H,1-6,10H2
• InChIKey: NEOJSDBUEKEKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(oxan-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(oxan-4-yl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(oxan-4-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689741
• PubChem SID: 180671555
• PubChem CID: 61551835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.103198
• LogD (pH = 7.4): -2.477749
• Log P: -1.4454888
• Molar Refractivity: 48.7362 cm^3
• Polarizability: 19.298449 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): -1.658

Product Information

• Purity: 95%