1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate

C19H15F3N2O7 — CID 2649894

IUPAC1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15F3N2O7/c1-10(16(25)23-14-5-3-13(4-6-14)19(20,21)22)31-18(27)12-7-11(17(26)30-2)8-15(9-12)24(28)29/h3-10H,1-2H3,(H,23,25)/t10-/m1/s1
InChIKeyHKGNWJGKBFTNJQ-SNVBAGLBSA-N
MW440.33 g/mol
LogP3.58
Rot. Bonds6

About 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 2649894) has the molecular formula C19H15F3N2O7 and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID2649894
Molecular FormulaC19H15F3N2O7
Molecular Weight440.33 g/mol
Exact Mass440.08
IUPAC Name1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15F3N2O7/c1-10(16(25)23-14-5-3-13(4-6-14)19(20,21)22)31-18(27)12-7-11(17(26)30-2)8-15(9-12)24(28)29/h3-10H,1-2H3,(H,23,25)/t10-/m1/s1
InChIKeyHKGNWJGKBFTNJQ-SNVBAGLBSA-N
XLogP3.58
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.58
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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Related Compounds

3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55362007
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate (CID 2649894) is 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is HKGNWJGKBFTNJQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15F3N2O7/c1-10(16(25)23-14-5-3-13(4-6-14)19(20,21)22)31-18(27)12-7-11(17(26)30-2)8-15(9-12)24(28)29/h3-10H,1-2H3,(H,23,25)/t10-/m1/s1.
What are the key properties of 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 440.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2649894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).