3-amino-1-cyclohexylpyrrolidin-2-one

• ChemBase ID: 239529
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)C(CC1)N)C1CCCCC1
• Canonical SMILES: O=C1C(N)CCN1C1CCCCC1
• InChI: InChI=1S/C10H18N2O/c11-9-6-7-12(10(9)13)8-4-2-1-3-5-8/h8-9H,1-7,11H2
• InChIKey: WNTMZKQPIVYBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclohexylpyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-cyclohexylpyrrolidin-2-one
• Synonyms: 3-amino-1-cyclohexylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689618
• PubChem SID: 164295439
• PubChem CID: 61549244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2651138
• LogD (pH = 7.4): -0.6396652
• Log P: 0.3925956
• Molar Refractivity: 51.2749 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.741

Product Information

• Purity: 95%