methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate

C13H18BrO5P — CID 99866381

IUPACmethyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C13H18BrO5P/c1-4-18-20(16,19-5-2)12(13(15)17-3)10-7-6-8-11(14)9-10/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyUUXJMHATVLWJSX-LBPRGKRZSA-N
MW365.16 g/mol
LogP3.93
Rot. Bonds7

About methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate

methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate (PubChem CID 99866381) has the molecular formula C13H18BrO5P and a molecular weight of 365.16 g/mol. Its IUPAC name is methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
PubChem CID99866381
Molecular FormulaC13H18BrO5P
Molecular Weight365.16 g/mol
Exact Mass364.01
IUPAC Namemethyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(Br)c1
InChIInChI=1S/C13H18BrO5P/c1-4-18-20(16,19-5-2)12(13(15)17-3)10-7-6-8-11(14)9-10/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1
InChIKeyUUXJMHATVLWJSX-LBPRGKRZSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
CID 172861742
CID 172861742
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
CID 134967811
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
CID 175574442
2-(3-bromophenyl)-2-(2-methoxyethylamino)acetamide
CID 62540999
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate?
The IUPAC name of methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate (CID 99866381) is methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate.
What is the SMILES notation for methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate?
The canonical SMILES for methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate is CCOP(=O)(OCC)[C@H](C(=O)OC)c1cccc(Br)c1.
What is the InChIKey of methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate?
The InChIKey is UUXJMHATVLWJSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrO5P/c1-4-18-20(16,19-5-2)12(13(15)17-3)10-7-6-8-11(14)9-10/h6-9,12H,4-5H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate?
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate has a molecular weight of 365.16 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate is sourced from PubChem (CID 99866381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).