[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate

C13H18NO7P — CID 174469864

IUPAC[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate
SMILESCOP(=O)(OC)C(NC=O)OC(=O)COCc1ccccc1
InChIInChI=1S/C13H18NO7P/c1-18-22(17,19-2)13(14-10-15)21-12(16)9-20-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyYYTRSRRQCGNUJH-UHFFFAOYSA-N
MW331.26 g/mol
LogP1.26
Rot. Bonds10

About [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate

[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate (PubChem CID 174469864) has the molecular formula C13H18NO7P and a molecular weight of 331.26 g/mol. Its IUPAC name is [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate
PubChem CID174469864
Molecular FormulaC13H18NO7P
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Name[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate
SMILESCOP(=O)(OC)C(NC=O)OC(=O)COCc1ccccc1
InChIInChI=1S/C13H18NO7P/c1-18-22(17,19-2)13(14-10-15)21-12(16)9-20-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyYYTRSRRQCGNUJH-UHFFFAOYSA-N
XLogP1.26
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
CID 58153523
3-formamido-3-phenylmethoxypropanoic acid
CID 87105674
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
CID 70649765
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-phenylmethoxyacetate
CID 168835403
5-O-benzyl 1-O-methyl 2-formamidopentanedioate
CID 143275903
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
ethyl 4-[di(propan-2-yloxy)phosphorylmethyl]-2-formamido-5-phenylmethoxypent-3-enoate
CID 54347440
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635

Frequently Asked Questions

What is the IUPAC name of [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate?
The IUPAC name of [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate (CID 174469864) is [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate.
What is the SMILES notation for [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate?
The canonical SMILES for [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate is COP(=O)(OC)C(NC=O)OC(=O)COCc1ccccc1.
What is the InChIKey of [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate?
The InChIKey is YYTRSRRQCGNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7P/c1-18-22(17,19-2)13(14-10-15)21-12(16)9-20-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,14,15).
What are the key properties of [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate?
[dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate has a molecular weight of 331.26 g/mol, XLogP of 1.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethoxyphosphoryl(formamido)methyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 174469864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).