1-(piperidin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 16795
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)CCC1)CC1CNCCC1
• Canonical SMILES: O=C1CCCN1CC1CCCNC1
• InChI: InChI=1S/C10H18N2O/c13-10-4-2-6-12(10)8-9-3-1-5-11-7-9/h9,11H,1-8H2
• InChIKey: PNQLQOFVZKTDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 1-Piperidin-3-ylmethyl-pyrrolidin-2-one; 1-(piperidin-3-ylmethyl)pyrrolidin-2-one; 1-(piperidin-3-ylmethyl)pyrrolidin-2-one hydrochloride

Database IDs

• CAS Number: 876709-32-9
• MDL Number: MFCD06408761
• PubChem SID: 160980102
• PubChem CID: 4712032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4379094
• LogD (pH = 7.4): -2.892974
• Log P: -0.21001756
• Molar Refractivity: 52.0302 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl