methyl 1-amino-4-ethylcyclohexane-1-carboxylate

• ChemBase ID: 235948
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C1(C(=O)OC)(CCC(CC1)CC)N
• Canonical SMILES: CCC1CCC(CC1)(N)C(=O)OC
• InChI: InChI=1S/C10H19NO2/c1-3-8-4-6-10(11,7-5-8)9(12)13-2/h8H,3-7,11H2,1-2H3
• InChIKey: DQNFTVRKJDPGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212028
• PubChem SID: 164291858
• PubChem CID: 43162944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3979619
• LogD (pH = 7.4): 1.2723898
• Log P: 1.757424
• Molar Refractivity: 50.9761 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%