3-methyl-1-(pyrrolidine-2-carbonyl)piperidine hydrochloride

• ChemBase ID: 48911
• Molecular Formular: C11H21ClN2O
• Molecular Mass: 232.75024
• Monoisotopic Mass: 232.13424098
• SMILES: N1(C(=O)C2NCCC2)CC(CCC1)C.Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCCN1.Cl
• InChI: InChI=1S/C11H20N2O.ClH/c1-9-4-3-7-13(8-9)11(14)10-5-2-6-12-10;/h9-10,12H,2-8H2,1H3;1H
• InChIKey: POWJXUBXAIGISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyrrolidine-2-carbonyl)piperidine hydrochloride
• IUPAC Traditional name: 3-methyl-1-(pyrrolidine-2-carbonyl)piperidine hydrochloride
• Synonyms: (3-Methyl-1-piperidinyl)(2-pyrrolidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562157
• PubChem SID: 162053674
• PubChem CID: 56831888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4483647
• LogD (pH = 7.4): -1.5996797
• Log P: 0.7586071
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false