2-[4-tert-butyl-1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid

• ChemBase ID: 121122
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n1(nnnc1)[C@]1(CC(=O)O)CCC(C(C)(C)C)CC1
• Canonical SMILES: OC(=O)C[C@@]1(CCC(CC1)C(C)(C)C)n1cnnn1
• InChI: InChI=1S/C13H22N4O2/c1-12(2,3)10-4-6-13(7-5-10,8-11(18)19)17-9-14-15-16-17/h9-10H,4-8H2,1-3H3,(H,18,19)/t10?,13-
• InChIKey: NUMIKWGNCAMJLR-QRSXVCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-tert-butyl-1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid
• IUPAC Traditional name: [4-tert-butyl-1-(1,2,3,4-tetrazol-1-yl)cyclohexyl]acetic acid
• Synonyms: 2-(4-(tert-butyl)-1-(1H-tetrazol-1-yl)cyclohexyl)acetic acid

Database IDs

• PubChem SID: 162215475
• PubChem CID: 60181161

CALCULATED PROPERTIES

• Acid pKa: 4.3056116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89010596
• LogD (pH = 7.4): -0.8495015
• Log P: 2.109401
• Molar Refractivity: 83.3957 cm^3
• Polarizability: 27.322065 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-10613

Isomers