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

• ChemBase ID: 271687
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C(=O)CC)C(C2NCCC2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC1C1CCCN1
• InChI: InChI=1S/C11H20N2O/c1-2-11(14)13-8-4-6-10(13)9-5-3-7-12-9/h9-10,12H,2-8H2,1H3
• InChIKey: VSCSVCQQMOCDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16703322
• PubChem SID: 164327597
• PubChem CID: 62275241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5530102
• LogD (pH = 7.4): -2.2878616
• Log P: 0.68432534
• Molar Refractivity: 56.033 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%