1-(3-aminopyrrolidin-1-yl)propan-1-one

• ChemBase ID: 238700
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)CC)CC(CC1)N
• Canonical SMILES: CCC(=O)N1CCC(C1)N
• InChI: InChI=1S/C7H14N2O/c1-2-7(10)9-4-3-6(8)5-9/h6H,2-5,8H2,1H3
• InChIKey: KDDFKAWLZGLKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3-aminopyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(3-aminopyrrolidin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD16667131
• PubChem SID: 164294610
• PubChem CID: 53988385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7061908
• LogD (pH = 7.4): -2.6759932
• Log P: -0.7311823
• Molar Refractivity: 39.4026 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.854

Product Information

• Purity: 95%