(3R)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 181171
• Molecular Formular: C10H15BrO4
• Molecular Mass: 279.1277
• Monoisotopic Mass: 278.01537096
• SMILES: C1(C(C(=O)O)(CC[C@]1(C(=O)O)C)Br)(C)C
• Canonical SMILES: OC(=O)[C@]1(C)CCC(C1(C)C)(Br)C(=O)O
• InChI: InChI=1S/C10H15BrO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5H2,1-3H3,(H,12,13)(H,14,15)/t9-,10?/m0/s1
• InChIKey: MSIQRDVANPFESF-RGURZIINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: (3R)-1-bromo-2,2,3-trimethylcyclopentane-1,3-dicarboxylic acid

Database IDs

• PubChem SID: 164237081
• PubChem CID: 16395143

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.4893521
• LogD (pH = 7.4): -4.1424427
• Log P: 2.604075
• Molar Refractivity: 56.444 cm^3
• Polarizability: 22.45425 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.04815
• H Acceptors: 4
• H Donor: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds