methyl 1-[2-(methylamino)acetamido]cyclopentane-1-carboxylate

• ChemBase ID: 117085
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(C(=O)OC)(NC(=O)CNC)CCCC1
• Canonical SMILES: CNCC(=O)NC1(CCCC1)C(=O)OC
• InChI: InChI=1S/C10H18N2O3/c1-11-7-8(13)12-10(9(14)15-2)5-3-4-6-10/h11H,3-7H2,1-2H3,(H,12,13)
• InChIKey: JAXPUMRBKGAZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(methylamino)acetamido]cyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 1-[2-(methylamino)acetamido]cyclopentane-1-carboxylate
• Synonyms: methyl 1-[(N-methylglycyl)amino]cyclopentanecarboxylate trifluoroacetate

Database IDs

• PubChem SID: 162107106
• PubChem CID: 52903799

CALCULATED PROPERTIES

• Acid pKa: 12.294928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0619614
• LogD (pH = 7.4): -1.504844
• Log P: -0.09143533
• Molar Refractivity: 54.8036 cm^3
• Polarizability: 21.962282 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.398

Product Information

• Purity: 95+%
• Salt Data: CF3COOH