2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid

• ChemBase ID: 119059
• Molecular Formular: C9H13NO5
• Molecular Mass: 215.20322
• Monoisotopic Mass: 215.07937252
• SMILES: [N+](=O)(C[C@@H]1[C@H](C(=O)C[C@H]1C)CC(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)C[C@H]1[C@H](C)CC(=O)[C@@H]1CC(=O)O
• InChI: InChI=1S/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
• InChIKey: YPCIKCQPODDZAT-QYNIQEEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
• IUPAC Traditional name: [(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
• Synonyms: 2-((1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl)acetic acid

Database IDs

• PubChem SID: 162107275
• PubChem CID: 11864092

CALCULATED PROPERTIES

• Acid pKa: 3.8565655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1839018
• LogD (pH = 7.4): -2.8231921
• Log P: 0.46436378
• Molar Refractivity: 49.7625 cm^3
• Polarizability: 19.275082 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds