(4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

C15H14ClFN2O8 — CID 11112250

IUPAC(4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@H](c2cc(Cl)c(F)c([N+](=O)[O-])c2)[C@H]1C(=O)O
InChIInChI=1S/C15H14ClFN2O8/c1-15(2,3)27-14(23)18-10(12(20)21)11(26-13(18)22)6-4-7(16)9(17)8(5-6)19(24)25/h4-5,10-11H,1-3H3,(H,20,21)/t10-,11+/m0/s1
InChIKeyKLCCLZHTBOKTOB-WDEREUQCSA-N
MW404.73 g/mol
LogP3.27
Rot. Bonds3

About (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 11112250) has the molecular formula C15H14ClFN2O8 and a molecular weight of 404.73 g/mol. Its IUPAC name is (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID11112250
Molecular FormulaC15H14ClFN2O8
Molecular Weight404.73 g/mol
Exact Mass404.04
IUPAC Name(4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@H](c2cc(Cl)c(F)c([N+](=O)[O-])c2)[C@H]1C(=O)O
InChIInChI=1S/C15H14ClFN2O8/c1-15(2,3)27-14(23)18-10(12(20)21)11(26-13(18)22)6-4-7(16)9(17)8(5-6)19(24)25/h4-5,10-11H,1-3H3,(H,20,21)/t10-,11+/m0/s1
InChIKeyKLCCLZHTBOKTOB-WDEREUQCSA-N
XLogP3.27
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 11112250) is (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)O[C@H](c2cc(Cl)c(F)c([N+](=O)[O-])c2)[C@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is KLCCLZHTBOKTOB-WDEREUQCSA-N. The full InChI is InChI=1S/C15H14ClFN2O8/c1-15(2,3)27-14(23)18-10(12(20)21)11(26-13(18)22)6-4-7(16)9(17)8(5-6)19(24)25/h4-5,10-11H,1-3H3,(H,20,21)/t10-,11+/m0/s1.
What are the key properties of (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 404.73 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(3-chloro-4-fluoro-5-nitrophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 11112250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).