1-(4-aminocyclohexyl)pyrrolidin-2-one

• ChemBase ID: 264582
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)CCC1)C1CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C10H18N2O/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h8-9H,1-7,11H2
• InChIKey: BHPOOWBWUQPPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminocyclohexyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-aminocyclohexyl)pyrrolidin-2-one
• Synonyms: 1-(4-aminocyclohexyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09805363
• PubChem SID: 164320492
• PubChem CID: 24689378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0730548
• LogD (pH = 7.4): -2.6197789
• Log P: -0.050263025
• Molar Refractivity: 51.4958 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): -0.443

Product Information

• Purity: 95%