ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate

• ChemBase ID: 136359
• Molecular Formular: C8H13NO5
• Molecular Mass: 203.19252
• Monoisotopic Mass: 203.07937252
• SMILES: CCOC(=O)CC1(COC1)C[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CC1(COC1)C[N+](=O)[O-]
• InChI: InChI=1S/C8H13NO5/c1-2-14-7(10)3-8(4-9(11)12)5-13-6-8/h2-6H2,1H3
• InChIKey: ADFBBDNXRMDBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(nitromethyl)oxetan-3-yl]acetate
• Synonyms: Ethyl [3-(nitromethyl)-3-oxetanyl]acetate

Database IDs

• MDL Number: MFCD14586409
• PubChem SID: 162230629
• PubChem CID: 53346572

CALCULATED PROPERTIES

• Acid pKa: 5.4585323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45268145
• LogD (pH = 7.4): -2.0358605
• Log P: -0.13097116
• Molar Refractivity: 46.5533 cm^3
• Polarizability: 18.292822 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H13NO5

DETAILS

Sigma Aldrich - L500011

Other Notes
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