N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide

C13H18NO5P — CID 40537671

IUPACN-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
SMILESCCOP(=O)(OCC)[C@@H](C=O)NC(=O)c1ccccc1
InChIInChI=1S/C13H18NO5P/c1-3-18-20(17,19-4-2)12(10-15)14-13(16)11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3,(H,14,16)/t12-/m0/s1
InChIKeyOVKUFTYFSQGRKJ-LBPRGKRZSA-N
MW299.26 g/mol
LogP2.21
Rot. Bonds8

About N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide

N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide (PubChem CID 40537671) has the molecular formula C13H18NO5P and a molecular weight of 299.26 g/mol. Its IUPAC name is N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
PubChem CID40537671
Molecular FormulaC13H18NO5P
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC NameN-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide
SMILESCCOP(=O)(OCC)[C@@H](C=O)NC(=O)c1ccccc1
InChIInChI=1S/C13H18NO5P/c1-3-18-20(17,19-4-2)12(10-15)14-13(16)11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3,(H,14,16)/t12-/m0/s1
InChIKeyOVKUFTYFSQGRKJ-LBPRGKRZSA-N
XLogP2.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(1-diethoxyphosphoryl-3-oxopent-4-enyl)benzamide
CID 14790029
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]benzamide
CID 173402409
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
N'-[diethoxyphosphoryl(phenyl)methyl]benzohydrazide
CID 14923152
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
N-[(2R)-1-oxopropan-2-yl]benzamide
CID 59710359
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
N-[(1S)-1-[ethoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 11784176
N'-[1,3-bis(diethoxyphosphoryl)butyl]benzohydrazide
CID 135009826
[(1R,2R)-2-benzamido-1-diethoxyphosphoryl-2-phenylethyl] (2S)-2-methoxy-2-phenylacetate
CID 15475475
N-diethoxyphosphinothioylbenzamide
CID 131847254

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide?
The IUPAC name of N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide (CID 40537671) is N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide?
The canonical SMILES for N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide is CCOP(=O)(OCC)[C@@H](C=O)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide?
The InChIKey is OVKUFTYFSQGRKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18NO5P/c1-3-18-20(17,19-4-2)12(10-15)14-13(16)11-8-6-5-7-9-11/h5-10,12H,3-4H2,1-2H3,(H,14,16)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide?
N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide has a molecular weight of 299.26 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-diethoxyphosphoryl-2-oxoethyl]benzamide is sourced from PubChem (CID 40537671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).