1,2,2-trimethyl-3-[(propan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 14190
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C1(C(C(CC1)C(=O)NC(C)C)(C)C)(C(=O)O)C
• Canonical SMILES: CC(NC(=O)C1CCC(C1(C)C)(C)C(=O)O)C
• InChI: InChI=1S/C13H23NO3/c1-8(2)14-10(15)9-6-7-13(5,11(16)17)12(9,3)4/h8-9H,6-7H2,1-5H3,(H,14,15)(H,16,17)
• InChIKey: LBJUSTCMHUWDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2-trimethyl-3-[(propan-2-yl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(isopropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
• Synonyms: 3-Isopropylcarbamoyl-1,2,2-trimethyl-cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD00823774
• PubChem SID: 160977497
• PubChem CID: 2879116

CALCULATED PROPERTIES

• Acid pKa: 4.706362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1438866
• LogD (pH = 7.4): -0.63385475
• Log P: 2.0015292
• Molar Refractivity: 64.8958 cm^3
• Polarizability: 25.685606 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false