1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide

C17H30NO5PSi — CID 10249622

IUPAC1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide
SMILESCCOP(=O)(OCC)C(/C(CC)=[N+](/[O-])O[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C17H30NO5PSi/c1-7-16(18(19)23-25(4,5)6)17(15-13-11-10-12-14-15)24(20,21-8-2)22-9-3/h10-14,17H,7-9H2,1-6H3/b18-16-
InChIKeyHAXPTCYMIBMWQJ-VLGSPTGOSA-N
MW387.49 g/mol
LogP5.12
Rot. Bonds10

About 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide

1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide (PubChem CID 10249622) has the molecular formula C17H30NO5PSi and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide
PubChem CID10249622
Molecular FormulaC17H30NO5PSi
Molecular Weight387.49 g/mol
Exact Mass387.16
IUPAC Name1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide
SMILESCCOP(=O)(OCC)C(/C(CC)=[N+](/[O-])O[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C17H30NO5PSi/c1-7-16(18(19)23-25(4,5)6)17(15-13-11-10-12-14-15)24(20,21-8-2)22-9-3/h10-14,17H,7-9H2,1-6H3/b18-16-
InChIKeyHAXPTCYMIBMWQJ-VLGSPTGOSA-N
XLogP5.12
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
[diethoxyphosphoryl(phenylselanyl)methyl]selanylbenzene
CID 11059605
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-diethoxyphosphoryl-2-phenylacetate
CID 102290490
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080161
2-diethoxyphosphoryl-1-phenylhexan-1-ol
CID 42646641
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
5-amino-1-[(R)-diethoxyphosphoryl(phenyl)methyl]pyrazole-4-carbonitrile
CID 7820175

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide?
The IUPAC name of 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide (CID 10249622) is 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide.
What is the SMILES notation for 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide?
The canonical SMILES for 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide is CCOP(=O)(OCC)C(/C(CC)=[N+](/[O-])O[Si](C)(C)C)c1ccccc1.
What is the InChIKey of 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide?
The InChIKey is HAXPTCYMIBMWQJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H30NO5PSi/c1-7-16(18(19)23-25(4,5)6)17(15-13-11-10-12-14-15)24(20,21-8-2)22-9-3/h10-14,17H,7-9H2,1-6H3/b18-16-.
What are the key properties of 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide?
1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide has a molecular weight of 387.49 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-phenyl-N-trimethylsilyloxybutan-2-imine oxide is sourced from PubChem (CID 10249622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).