ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate

C13H19O6P — CID 58929000

IUPACethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(CCO)Oc1ccccc1
InChIInChI=1S/C13H19O6P/c1-3-17-13(15)11(2)18-20(16,10-9-14)19-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3/t11-,20?/m0/s1
InChIKeyODDGRVOYVIBRSX-ZOZMEPSFSA-N
MW302.26 g/mol
LogP2.22
Rot. Bonds8

About ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate

ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate (PubChem CID 58929000) has the molecular formula C13H19O6P and a molecular weight of 302.26 g/mol. Its IUPAC name is ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
PubChem CID58929000
Molecular FormulaC13H19O6P
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Nameethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(CCO)Oc1ccccc1
InChIInChI=1S/C13H19O6P/c1-3-17-13(15)11(2)18-20(16,10-9-14)19-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3/t11-,20?/m0/s1
InChIKeyODDGRVOYVIBRSX-ZOZMEPSFSA-N
XLogP2.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.22
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

ethyl (2R)-2-[phenoxy(prop-2-enyl)phosphoryl]oxypropanoate
CID 91195065
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
CID 59132351
2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid
CID 59810136
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
CID 134943975
3-aminopropyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid;3-aminopropyl-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid;3-aminopropylphosphonic acid;butyl(phenoxy)phosphinic acid;[butyl(phenoxy)phosphoryl]oxybenzene;butylphosphonic acid;ethyl (2S)-2-[[butyl(phenoxy)phosphoryl]amino]propanoate;ethyl (2S)-2-[butyl(phenoxy)phosphoryl]oxypropanoate;molecular hydrogen
CID 161370593
2-acetyloxy-5-(4-oxobutanoyl)benzoic acid;(Z)-but-2-ene;ethyl (2R)-2-[2-(methylamino)ethyl-phenoxyphosphoryl]oxypropanoate
CID 142985166
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 71120514
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate (CID 58929000) is ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(CCO)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate?
The InChIKey is ODDGRVOYVIBRSX-ZOZMEPSFSA-N. The full InChI is InChI=1S/C13H19O6P/c1-3-17-13(15)11(2)18-20(16,10-9-14)19-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3/t11-,20?/m0/s1.
What are the key properties of ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate?
ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate has a molecular weight of 302.26 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate is sourced from PubChem (CID 58929000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).