methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate

C14H20NO6P — CID 87383699

IUPACmethyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
SMILESCCOP(=O)(CC(=O)Nc1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C14H20NO6P/c1-4-20-22(18,21-5-2)10-13(16)15-12-8-6-11(7-9-12)14(17)19-3/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyJOGKTPQCBGZDAZ-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.68
Rot. Bonds8

About methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate

methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate (PubChem CID 87383699) has the molecular formula C14H20NO6P and a molecular weight of 329.29 g/mol. Its IUPAC name is methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
PubChem CID87383699
Molecular FormulaC14H20NO6P
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Namemethyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
SMILESCCOP(=O)(CC(=O)Nc1ccc(C(=O)OC)cc1)OCC
InChIInChI=1S/C14H20NO6P/c1-4-20-22(18,21-5-2)10-13(16)15-12-8-6-11(7-9-12)14(17)19-3/h6-9H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyJOGKTPQCBGZDAZ-UHFFFAOYSA-N
XLogP2.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-diethoxyphosphorylacetamide
CID 56955833
methyl 4-(2-diethoxyphosphorylacetyl)benzoate
CID 86060714
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
ethyl 4-(diethoxyphosphorylmethylamino)benzoate
CID 3087381
methyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048429
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
2-diethoxyphosphoryl-N-(1,2-oxazol-3-yl)acetamide
CID 53316479
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate
CID 89141094
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoate
CID 112603565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate (CID 87383699) is methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate is CCOP(=O)(CC(=O)Nc1ccc(C(=O)OC)cc1)OCC.
What is the InChIKey of methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate?
The InChIKey is JOGKTPQCBGZDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO6P/c1-4-20-22(18,21-5-2)10-13(16)15-12-8-6-11(7-9-12)14(17)19-3/h6-9H,4-5,10H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate?
methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate has a molecular weight of 329.29 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate is sourced from PubChem (CID 87383699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).