[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid

C11H16NO7P — CID 54030377

IUPAC[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
SMILESCCOC(=O)CNC(O)P(=O)(O)OOc1ccccc1
InChIInChI=1S/C11H16NO7P/c1-2-17-10(13)8-12-11(14)20(15,16)19-18-9-6-4-3-5-7-9/h3-7,11-12,14H,2,8H2,1H3,(H,15,16)
InChIKeyLFDUWTYDLUPYKU-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.61
Rot. Bonds8

About [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid

[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid (PubChem CID 54030377) has the molecular formula C11H16NO7P and a molecular weight of 305.22 g/mol. Its IUPAC name is [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid.

Molecular Properties

Compound Name[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
PubChem CID54030377
Molecular FormulaC11H16NO7P
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
SMILESCCOC(=O)CNC(O)P(=O)(O)OOc1ccccc1
InChIInChI=1S/C11H16NO7P/c1-2-17-10(13)8-12-11(14)20(15,16)19-18-9-6-4-3-5-7-9/h3-7,11-12,14H,2,8H2,1H3,(H,15,16)
InChIKeyLFDUWTYDLUPYKU-UHFFFAOYSA-N
XLogP0.61
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy-[hydroxy-(2-methylphenyl)peroxyphosphoryl]methyl]amino]acetic acid
CID 22764572
ethyl 2-(1-phenylpropylamino)acetate
CID 60811471
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
ethyl 2-[[amino(phenoxy)phosphoryl]amino]acetate
CID 156841904
[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid
CID 88775931
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
CID 54223800
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
CID 102076625
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847

Frequently Asked Questions

What is the IUPAC name of [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid?
The IUPAC name of [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid (CID 54030377) is [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid.
What is the SMILES notation for [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid?
The canonical SMILES for [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid is CCOC(=O)CNC(O)P(=O)(O)OOc1ccccc1.
What is the InChIKey of [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid?
The InChIKey is LFDUWTYDLUPYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO7P/c1-2-17-10(13)8-12-11(14)20(15,16)19-18-9-6-4-3-5-7-9/h3-7,11-12,14H,2,8H2,1H3,(H,15,16).
What are the key properties of [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid?
[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid has a molecular weight of 305.22 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid is sourced from PubChem (CID 54030377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).