4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one

• ChemBase ID: 116978
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1(C(=O)CC(C1)CN)C1CC1
• Canonical SMILES: NCC1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C8H14N2O/c9-4-6-3-8(11)10(5-6)7-1-2-7/h6-7H,1-5,9H2
• InChIKey: MSTPQGZGGMDGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-cyclopropylpyrrolidin-2-one

Database IDs

• CAS Number: 936940-46-4
• MDL Number: MFCD09055283
• PubChem SID: 162101840
• PubChem CID: 45791059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0359173
• LogD (pH = 7.4): -3.3115828
• Log P: -1.0273995
• Molar Refractivity: 42.3248 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.626
• Hydrophobicity(logP): -1.601

Product Information

• Purity: 95%; 95+%