methyl 1-amino-4-oxocyclohexane-1-carboxylate

• ChemBase ID: 814246
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(CCC(=O)CC1)(C(=O)OC)N
• Canonical SMILES: COC(=O)C1(N)CCC(=O)CC1
• InChI: InChI=1S/C8H13NO3/c1-12-7(11)8(9)4-2-6(10)3-5-8/h2-5,9H2,1H3
• InChIKey: DUBUTYYRVIWPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-amino-4-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 1-amino-4-oxocyclohexane-1-carboxylate
• Synonyms: methyl 1-amino-4-oxocyclohexanecarboxylate

Database IDs

• CAS Number: 887245-67-2

CALCULATED PROPERTIES

• Acid pKa: 17.744282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9251821
• LogD (pH = 7.4): -0.4020772
• Log P: -0.15338154
• Molar Refractivity: 42.4679 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%