methyl 2-amino-3-cyclohexyl-3-oxopropanoate

• ChemBase ID: 290077
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: O=C(OC)C(N)C(=O)C1CCCCC1
• Canonical SMILES: COC(=O)C(C(=O)C1CCCCC1)N
• InChI: InChI=1S/C10H17NO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h7-8H,2-6,11H2,1H3
• InChIKey: QUCVSLWSGANQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-cyclohexyl-3-oxopropanoate
• IUPAC Traditional name: methyl 2-amino-3-cyclohexyl-3-oxopropanoate
• Synonyms: Methyl 2-amino-3-cyclohexyl-3-oxopropanoate

Database IDs

• CAS Number: 691348-86-4
• PubChem SID: 180675608
• PubChem CID: 10899622

CALCULATED PROPERTIES

• Acid pKa: 11.23887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5156524
• LogD (pH = 7.4): 1.6668056
• Log P: 1.4358643
• Molar Refractivity: 51.5059 cm^3
• Polarizability: 20.8086 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%