1-(ethylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 279878
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: N1(C(=O)NCC)CC(C(=O)O)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C9H16N2O3/c1-2-10-9(14)11-5-3-4-7(6-11)8(12)13/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
• InChIKey: LOXUBGHTPWVMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(ethylcarbamoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(ethylamino)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445015
• PubChem SID: 164335788
• PubChem CID: 16228438

CALCULATED PROPERTIES

• Acid pKa: 4.498981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1480153
• LogD (pH = 7.4): -2.9167855
• Log P: -0.10697961
• Molar Refractivity: 50.8092 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%