4-(aminomethyl)-1-[2-(cyclopentyloxy)ethyl]pyrrolidin-2-one

• ChemBase ID: 248584
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)CC(C1)CN)CCOC1CCCC1
• Canonical SMILES: NCC1CC(=O)N(C1)CCOC1CCCC1
• InChI: InChI=1S/C12H22N2O2/c13-8-10-7-12(15)14(9-10)5-6-16-11-3-1-2-4-11/h10-11H,1-9,13H2
• InChIKey: DIBUNZDXQQYXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-[2-(cyclopentyloxy)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-[2-(cyclopentyloxy)ethyl]pyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-[2-(cyclopentyloxy)ethyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19677542
• PubChem SID: 164304494
• PubChem CID: 64208564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1937556
• LogD (pH = 7.4): -2.4694257
• Log P: -0.18523774
• Molar Refractivity: 62.5703 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.353

Product Information

• Purity: 95%