N-cyclopentyl-2-methylmorpholine-2-carboxamide hydrochloride

• ChemBase ID: 62406
• Molecular Formular: C11H21ClN2O2
• Molecular Mass: 248.74964
• Monoisotopic Mass: 248.1291556
• SMILES: C1(C(=O)NC2CCCC2)(OCCNC1)C.Cl
• Canonical SMILES: O=C(C1(C)CNCCO1)NC1CCCC1.Cl
• InChI: InChI=1S/C11H20N2O2.ClH/c1-11(8-12-6-7-15-11)10(14)13-9-4-2-3-5-9;/h9,12H,2-8H2,1H3,(H,13,14);1H
• InChIKey: BLGIPUYMPAHTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-methylmorpholine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-cyclopentyl-2-methylmorpholine-2-carboxamide hydrochloride
• Synonyms: 2-Methyl-morpholine-2-carboxylic acid cyclopentylamide hydrochloride

Database IDs

• MDL Number: MFCD21605971
• PubChem SID: 162028145
• PubChem CID: 71298717

CALCULATED PROPERTIES

• Acid pKa: 15.306285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8532863
• LogD (pH = 7.4): -0.12944779
• Log P: 0.4827619
• Molar Refractivity: 57.4432 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false