1-(3-amino-2-methylpropyl)pyrrolidin-2-one

• ChemBase ID: 264791
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CCC1)CC(CN)C
• Canonical SMILES: NCC(CN1CCCC1=O)C
• InChI: InChI=1S/C8H16N2O/c1-7(5-9)6-10-4-2-3-8(10)11/h7H,2-6,9H2,1H3
• InChIKey: SNLUHYGOYLDESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-methylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-amino-2-methylpropyl)pyrrolidin-2-one
• Synonyms: 1-(3-amino-2-methylpropyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11653480
• PubChem SID: 164320701
• PubChem CID: 21435757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6233795
• LogD (pH = 7.4): -2.916429
• Log P: -0.61363375
• Molar Refractivity: 44.3862 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.167

Product Information

• Purity: 95%