1-(ethylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase ID: 53429
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H16N2O3/c1-2-10-9(14)11-5-3-7(4-6-11)8(12)13/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
• InChIKey: ZOZZOPAKYBZJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethylcarbamoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Ethylcarbamoyl)piperidine-4-carboxylic acid; 1-[(ethylamino)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444848
• PubChem SID: 162058192
• PubChem CID: 16228285

CALCULATED PROPERTIES

• Acid pKa: 4.515773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.28873
• LogD (pH = 7.4): -3.059071
• Log P: -0.26288706
• Molar Refractivity: 50.9632 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): -0.287

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%