benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]piperazine-1-carboxylate

• ChemBase ID: 136394
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: CCOC(=O)CC1(COC1)N1CCN(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1(COC1)N1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O5/c1-2-25-17(22)12-19(14-24-15-19)21-10-8-20(9-11-21)18(23)26-13-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
• InChIKey: SHYNJIODDVSIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-[3-(2-ethoxy-2-oxoethyl)oxetan-3-yl]piperazine-1-carboxylate
• Synonyms: Benzyl 4-[3-(2-ethoxy-2-oxoethyl)-3-oxetanyl]-1-piperazinecarboxylate

Database IDs

• MDL Number: MFCD14586441
• PubChem SID: 162230664
• PubChem CID: 71309776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4829587
• LogD (pH = 7.4): 1.5891445
• Log P: 1.5906811
• Molar Refractivity: 95.4816 cm^3
• Polarizability: 37.72625 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C19H26N2O5

DETAILS

Sigma Aldrich - L500445

Other Notes
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