3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

• ChemBase ID: 113748
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1(C(C(C(=O)O)CC1)(C)C)(C(=O)N)C
• Canonical SMILES: OC(=O)C1CCC(C1(C)C)(C)C(=O)N
• InChI: InChI=1S/C10H17NO3/c1-9(2)6(7(12)13)4-5-10(9,3)8(11)14/h6H,4-5H2,1-3H3,(H2,11,14)(H,12,13)
• InChIKey: GSTRJEXEASEEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-(Aminocarbonyl)-2,2,3-trimethylcyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD00029147
• PubChem SID: 162100531
• PubChem CID: 219384

CALCULATED PROPERTIES

• Acid pKa: 4.581867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.037881475
• LogD (pH = 7.4): -1.7371864
• Log P: 1.0044702
• Molar Refractivity: 50.8317 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.543

Product Information

• Purity: 95+%