[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid

C13H10F3IN3O6P — CID 118336135

IUPAC[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
SMILESO=C1O[C@@H](CN(c2ccon2)P(=O)(O)O)CN1c1cc(F)c(I)c(F)c1F
InChIInChI=1S/C13H10F3IN3O6P/c14-7-3-8(10(15)11(16)12(7)17)19-4-6(26-13(19)21)5-20(27(22,23)24)9-1-2-25-18-9/h1-3,6H,4-5H2,(H2,22,23,24)/t6-/m1/s1
InChIKeyYIRWCVPIAUBAFH-ZCFIWIBFSA-N
MW519.11 g/mol
LogP2.62
Rot. Bonds5

About [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid

[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid (PubChem CID 118336135) has the molecular formula C13H10F3IN3O6P and a molecular weight of 519.11 g/mol. Its IUPAC name is [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid.

Molecular Properties

Compound Name[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
PubChem CID118336135
Molecular FormulaC13H10F3IN3O6P
Molecular Weight519.11 g/mol
Exact Mass518.93
IUPAC Name[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
SMILESO=C1O[C@@H](CN(c2ccon2)P(=O)(O)O)CN1c1cc(F)c(I)c(F)c1F
InChIInChI=1S/C13H10F3IN3O6P/c14-7-3-8(10(15)11(16)12(7)17)19-4-6(26-13(19)21)5-20(27(22,23)24)9-1-2-25-18-9/h1-3,6H,4-5H2,(H2,22,23,24)/t6-/m1/s1
InChIKeyYIRWCVPIAUBAFH-ZCFIWIBFSA-N
XLogP2.62
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.11
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

acetyloxy-N-(1,2-oxazol-3-yl)-N-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 118335842
methylcarbamoyloxy-N-(1,2-oxazol-3-yl)-N-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 123679482
3-(2,3-difluoro-4-iodophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 71030094
(5R)-3-(3-fluoro-4-iodophenyl)-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
CID 11859040
[(5R)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate
CID 141380839
(5R)-3-[4-[(1S,3S,4R)-3,4-dihydroxycyclohexyl]-2,3,5-trifluorophenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one;(5R)-5-(1,2-oxazol-3-yloxymethyl)-3-[2,3,5-trifluoro-4-[(1S,4R)-3-fluoro-4-hydroxycyclohexyl]phenyl]-1,3-oxazolidin-2-one;(5R)-5-(1,2-oxazol-3-yloxymethyl)-3-[2,3,5-trifluoro-4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 162264465
[acetyl-[[3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid
CID 123472695
tert-butyl N-[[(5R)-3-[3-fluoro-4-[4-[5-(hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
CID 90749626
(5R)-5-(nitrosomethyl)-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 118336136
3-(4-bromo-2,3-difluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 76610876
2,2,2-trichloroethyl N-[[(5R)-3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2-oxazol-3-yl)carbamate
CID 20725696
N-[(E)-C-ethenyl-N-methoxycarbonimidoyl]-(morpholine-4-carbonyloxy)-N-[[2-oxo-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]phosphonamidic acid
CID 144908609

Frequently Asked Questions

What is the IUPAC name of [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?
The IUPAC name of [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid (CID 118336135) is [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid.
What is the SMILES notation for [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?
The canonical SMILES for [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid is O=C1O[C@@H](CN(c2ccon2)P(=O)(O)O)CN1c1cc(F)c(I)c(F)c1F.
What is the InChIKey of [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?
The InChIKey is YIRWCVPIAUBAFH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H10F3IN3O6P/c14-7-3-8(10(15)11(16)12(7)17)19-4-6(26-13(19)21)5-20(27(22,23)24)9-1-2-25-18-9/h1-3,6H,4-5H2,(H2,22,23,24)/t6-/m1/s1.
What are the key properties of [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid?
[1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid has a molecular weight of 519.11 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-oxazol-3-yl-[[(5R)-2-oxo-3-(2,3,5-trifluoro-4-iodophenyl)-1,3-oxazolidin-5-yl]methyl]amino]phosphonic acid is sourced from PubChem (CID 118336135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).