methyl 4-[(cyclohexylcarbamoyl)methoxy]benzoate

• ChemBase ID: 37010
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1c(ccc(c1)C(=O)OC)OCC(=O)NC1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H21NO4/c1-20-16(19)12-7-9-14(10-8-12)21-11-15(18)17-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,17,18)
• InChIKey: VDIYANYTHNBLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(cyclohexylcarbamoyl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(cyclohexylcarbamoyl)methoxy]benzoate
• Synonyms: Methyl 4-[2-(cyclohexylamino)-2-oxoethoxy]benzoate

Database IDs

• MDL Number: MFCD08072234
• PubChem SID: 161000317
• PubChem CID: 2495700

CALCULATED PROPERTIES

• Acid pKa: 14.562345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5130389
• LogD (pH = 7.4): 2.5130389
• Log P: 2.5130389
• Molar Refractivity: 78.3642 cm^3
• Polarizability: 30.652811 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false