methyl 3-(cyclohexylamino)propanoate

• ChemBase ID: 24367
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C(=O)(CCNC1CCCCC1)OC
• Canonical SMILES: COC(=O)CCNC1CCCCC1
• InChI: InChI=1S/C10H19NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h9,11H,2-8H2,1H3
• InChIKey: CWBUBKYPXOLPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclohexylamino)propanoate
• IUPAC Traditional name: methyl 3-(cyclohexylamino)propanoate
• Synonyms: Methyl 3-(cyclohexylamino)propanoate

Database IDs

• MDL Number: MFCD00482233
• PubChem SID: 160987674
• PubChem CID: 11458109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7528545
• LogD (pH = 7.4): -1.0675249
• Log P: 1.4672822
• Molar Refractivity: 51.2607 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false