N-methyl-N-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 48928
• Molecular Formular: C12H23ClN2O2
• Molecular Mass: 262.77622
• Monoisotopic Mass: 262.14480567
• SMILES: C(=O)(N(CC1CCOCC1)C)C1NCCC1.Cl
• Canonical SMILES: O=C(N(CC1CCOCC1)C)C1CCCN1.Cl
• InChI: InChI=1S/C12H22N2O2.ClH/c1-14(9-10-4-7-16-8-5-10)12(15)11-3-2-6-13-11;/h10-11,13H,2-9H2,1H3;1H
• InChIKey: CWQUIHLHHYFRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-methyl-N-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562174
• PubChem SID: 162053691
• PubChem CID: 53410895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.241951
• LogD (pH = 7.4): -2.393613
• Log P: -0.034945045
• Molar Refractivity: 62.9734 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false