methyl 2-(cyclohexylformamido)-3-hydroxypropanoate

• ChemBase ID: 273431
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N(C(=O)C1CCCCC1)C(C(=O)OC)CO
• Canonical SMILES: OCC(C(=O)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C11H19NO4/c1-16-11(15)9(7-13)12-10(14)8-5-3-2-4-6-8/h8-9,13H,2-7H2,1H3,(H,12,14)
• InChIKey: QXQVMASLXYZEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyclohexylformamido)-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-(cyclohexylformamido)-3-hydroxypropanoate
• Synonyms: methyl 2-(cyclohexylformamido)-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD02280217
• PubChem SID: 164329341
• PubChem CID: 4243111

CALCULATED PROPERTIES

• Acid pKa: 12.171017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.452621
• LogD (pH = 7.4): 0.45261508
• Log P: 0.4526216
• Molar Refractivity: 57.4561 cm^3
• Polarizability: 22.9276 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.532

Product Information

• Purity: 95%