N-(3-methoxypropyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49651
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(C1NCCC1)NCCCOC.Cl
• Canonical SMILES: COCCCNC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-13-7-3-6-11-9(12)8-4-2-5-10-8;/h8,10H,2-7H2,1H3,(H,11,12);1H
• InChIKey: HBRAGAOJSMMJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methoxypropyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(3-Methoxypropyl)-2-pyrrolidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562600
• PubChem SID: 162054414
• PubChem CID: 56832130

CALCULATED PROPERTIES

• Acid pKa: 15.764806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8735952
• LogD (pH = 7.4): -3.0168552
• Log P: -0.6674237
• Molar Refractivity: 50.6921 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false