oxalic acid ethyl 2-[3-(aminomethyl)oxetan-3-yl]acetate

• ChemBase ID: 136366
• Molecular Formular: C10H17NO7
• Molecular Mass: 263.24448
• Monoisotopic Mass: 263.10050189
• SMILES: CCOC(=O)CC1(COC1)CN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)CC1(CN)COC1
• InChI: InChI=1S/C8H15NO3.C2H2O4/c1-2-12-7(10)3-8(4-9)5-11-6-8;3-1(4)2(5)6/h2-6,9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: XNCQEIAVFDGDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid ethyl 2-[3-(aminomethyl)oxetan-3-yl]acetate
• IUPAC Traditional name: oxalic acid ethyl 2-[3-(aminomethyl)oxetan-3-yl]acetate
• Synonyms: Ethyl [3-(aminomethyl)-3-oxetanyl]acetate oxalate

Database IDs

• MDL Number: MFCD16652331
• PubChem SID: 162230636
• PubChem CID: 71309760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7835975
• LogD (pH = 7.4): -3.0471869
• Log P: -0.7759647
• Molar Refractivity: 43.8845 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H17NO7

DETAILS

Sigma Aldrich - L500100

Other Notes
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