2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide

C12H15NO3 — CID 11148746

IUPAC2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
SMILESCCOC(=O)/C=[N+](\[O-])[C@H](C)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-16-12(14)9-13(15)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9-/t10-/m1/s1
InChIKeyLBCZTFZYAOAPAS-PEHNMLCRSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds4

About 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide

2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide (PubChem CID 11148746) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide.

Molecular Properties

Compound Name2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
PubChem CID11148746
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
SMILESCCOC(=O)/C=[N+](\[O-])[C@H](C)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-16-12(14)9-13(15)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9-/t10-/m1/s1
InChIKeyLBCZTFZYAOAPAS-PEHNMLCRSA-N
XLogP1.89
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dibenzyl-(2-ethoxy-2-oxoethylidene)azanium
CID 11315564
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenyliminoacetate
CID 7095267
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (E)-6-bromo-4-phenylhex-2-enoate
CID 102293722
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
ethyl 5-hydroxy-5-phenylpenta-2,3-dienoate
CID 102192904

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide?
The IUPAC name of 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide (CID 11148746) is 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide.
What is the SMILES notation for 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide?
The canonical SMILES for 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide is CCOC(=O)/C=[N+](\[O-])[C@H](C)c1ccccc1.
What is the InChIKey of 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide?
The InChIKey is LBCZTFZYAOAPAS-PEHNMLCRSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-12(14)9-13(15)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9-/t10-/m1/s1.
What are the key properties of 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide?
2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide has a molecular weight of 221.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide is sourced from PubChem (CID 11148746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).