2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C15H15F3N2O8 — CID 176883954

IUPAC2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCOC(=O)c1nc(C(C(=O)O)C(=O)OC(C)(C)C)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O8/c1-14(2,3)28-12(23)8(11(21)22)9-6(15(16,17)18)5-7(20(25)26)10(19-9)13(24)27-4/h5,8H,1-4H3,(H,21,22)
InChIKeyPBQIZCXDBNUMAJ-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.31
Rot. Bonds5

About 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 176883954) has the molecular formula C15H15F3N2O8 and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID176883954
Molecular FormulaC15H15F3N2O8
Molecular Weight408.29 g/mol
Exact Mass408.08
IUPAC Name2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCOC(=O)c1nc(C(C(=O)O)C(=O)OC(C)(C)C)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O8/c1-14(2,3)28-12(23)8(11(21)22)9-6(15(16,17)18)5-7(20(25)26)10(19-9)13(24)27-4/h5,8H,1-4H3,(H,21,22)
InChIKeyPBQIZCXDBNUMAJ-UHFFFAOYSA-N
XLogP2.31
TPSA145.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-2-carboxamide
CID 118831634
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
6-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118854491
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202
ditert-butyl 2-(3,5-dinitro-2-pyridinyl)propanedioate
CID 6420689
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
CID 54063808
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 58964531
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 176883954) is 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is COC(=O)c1nc(C(C(=O)O)C(=O)OC(C)(C)C)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is PBQIZCXDBNUMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O8/c1-14(2,3)28-12(23)8(11(21)22)9-6(15(16,17)18)5-7(20(25)26)10(19-9)13(24)27-4/h5,8H,1-4H3,(H,21,22).
What are the key properties of 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 408.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxycarbonyl-5-nitro-3-(trifluoromethyl)-2-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 176883954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).