methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 120087
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C1(C(=O)C=C(CC1(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)C=C(CC1(C)C)N
• InChI: InChI=1S/C10H15NO3/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h4,8H,5,11H2,1-3H3
• InChIKey: SISFQHIHRUPQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• Synonyms: methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-enecarboxylate

Database IDs

• PubChem SID: 162214440
• PubChem CID: 10976427

CALCULATED PROPERTIES

• Acid pKa: 10.444007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51661664
• LogD (pH = 7.4): 0.71933264
• Log P: 0.48972163
• Molar Refractivity: 53.129 cm^3
• Polarizability: 20.185072 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds