1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide

C14H17NO5 — CID 25111972

IUPAC1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide
SMILESCOC(=O)C/C(C(=O)OC)=[N+](\[O-])[C@@H](C)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-10(11-7-5-4-6-8-11)15(18)12(14(17)20-3)9-13(16)19-2/h4-8,10H,9H2,1-3H3/b15-12+/t10-/m0/s1
InChIKeyOWRBWUMUPSVXGI-PTFXAJSMSA-N
MW279.29 g/mol
LogP1.43
Rot. Bonds5

About 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide

1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide (PubChem CID 25111972) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide.

Molecular Properties

Compound Name1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide
PubChem CID25111972
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide
SMILESCOC(=O)C/C(C(=O)OC)=[N+](\[O-])[C@@H](C)c1ccccc1
InChIInChI=1S/C14H17NO5/c1-10(11-7-5-4-6-8-11)15(18)12(14(17)20-3)9-13(16)19-2/h4-8,10H,9H2,1-3H3/b15-12+/t10-/m0/s1
InChIKeyOWRBWUMUPSVXGI-PTFXAJSMSA-N
XLogP1.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,4-dimethoxy-N-(2-methyl-1-phenylpropyl)-1,4-dioxobutan-2-imine oxide
CID 135379829
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 4-anilino-3-oxo-4-phenylbutanoate
CID 15062728
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
methyl (Z)-4-iodo-3-[methanesulfonamido(phenyl)methyl]but-3-enoate
CID 102251807
2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
CID 11148746

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide?
The IUPAC name of 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide (CID 25111972) is 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide.
What is the SMILES notation for 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide?
The canonical SMILES for 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide is COC(=O)C/C(C(=O)OC)=[N+](\[O-])[C@@H](C)c1ccccc1.
What is the InChIKey of 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide?
The InChIKey is OWRBWUMUPSVXGI-PTFXAJSMSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10(11-7-5-4-6-8-11)15(18)12(14(17)20-3)9-13(16)19-2/h4-8,10H,9H2,1-3H3/b15-12+/t10-/m0/s1.
What are the key properties of 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide?
1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide has a molecular weight of 279.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-1,4-dioxo-N-[(1S)-1-phenylethyl]butan-2-imine oxide is sourced from PubChem (CID 25111972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).