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

• ChemBase ID: 50065
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: C(=O)(NCC1CCOCC1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)NCC1CCOCC1.Cl
• InChI: InChI=1S/C11H20N2O2.ClH/c14-11(10-2-1-5-12-10)13-8-9-3-6-15-7-4-9;/h9-10,12H,1-8H2,(H,13,14);1H
• InChIKey: DPVOKMNMKWDWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562871
• PubChem SID: 162054828
• PubChem CID: 53410769

CALCULATED PROPERTIES

• Acid pKa: 15.702327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.464792
• LogD (pH = 7.4): -2.6080465
• Log P: -0.25862113
• Molar Refractivity: 58.0767 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false