1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate

C18H14F3NO5 — CID 7296578

IUPAC1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H14F3NO5/c1-9(16(23)22-13-8-7-12(19)14(20)15(13)21)27-18(25)11-5-3-10(4-6-11)17(24)26-2/h3-9H,1-2H3,(H,22,23)/t9-/m1/s1
InChIKeyCREOIWBGVOZDLJ-SECBINFHSA-N
MW381.31 g/mol
LogP3.07
Rot. Bonds5

About 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate (PubChem CID 7296578) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
PubChem CID7296578
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C18H14F3NO5/c1-9(16(23)22-13-8-7-12(19)14(20)15(13)21)27-18(25)11-5-3-10(4-6-11)17(24)26-2/h3-9H,1-2H3,(H,22,23)/t9-/m1/s1
InChIKeyCREOIWBGVOZDLJ-SECBINFHSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
methyl 4-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]oxybenzoate
CID 7965434
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833989
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717161

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate (CID 7296578) is 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate?
The InChIKey is CREOIWBGVOZDLJ-SECBINFHSA-N. The full InChI is InChI=1S/C18H14F3NO5/c1-9(16(23)22-13-8-7-12(19)14(20)15(13)21)27-18(25)11-5-3-10(4-6-11)17(24)26-2/h3-9H,1-2H3,(H,22,23)/t9-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate has a molecular weight of 381.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 7296578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).