1-[2-(pyrrolidin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 271686
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)C)C(C2NCCC2)CCC1
• Canonical SMILES: CC(=O)N1CCCC1C1CCCN1
• InChI: InChI=1S/C10H18N2O/c1-8(13)12-7-3-5-10(12)9-4-2-6-11-9/h9-11H,2-7H2,1H3
• InChIKey: LAQOEMMPVRTAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyrrolidin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(pyrrolidin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[2-(pyrrolidin-2-yl)pyrrolidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD16729917
• PubChem SID: 164327596
• PubChem CID: 54592649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.253546
• LogD (pH = 7.4): -2.9884007
• Log P: -0.016210537
• Molar Refractivity: 51.4061 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.201

Product Information

• Purity: 95%