methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate

C12H11F3N2O6 — CID 7405872

IUPACmethyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)[C@@](O)(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O6/c1-23-10(19)11(20,12(13,14)15)6-9(18)16-7-2-4-8(5-3-7)17(21)22/h2-5,20H,6H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyHYUNWALRPQGKOH-NSHDSACASA-N
MW336.22 g/mol
LogP1.39
Rot. Bonds5

About methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate

methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 7405872) has the molecular formula C12H11F3N2O6 and a molecular weight of 336.22 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID7405872
Molecular FormulaC12H11F3N2O6
Molecular Weight336.22 g/mol
Exact Mass336.06
IUPAC Namemethyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)[C@@](O)(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O6/c1-23-10(19)11(20,12(13,14)15)6-9(18)16-7-2-4-8(5-3-7)17(21)22/h2-5,20H,6H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyHYUNWALRPQGKOH-NSHDSACASA-N
XLogP1.39
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 5235209
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate
CID 144799446

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate (CID 7405872) is methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)[C@@](O)(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is HYUNWALRPQGKOH-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3N2O6/c1-23-10(19)11(20,12(13,14)15)6-9(18)16-7-2-4-8(5-3-7)17(21)22/h2-5,20H,6H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate?
methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 336.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 7405872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).