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

C17H13F3N2O5 — CID 7382319

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N2O5/c1-8-10(4-3-5-13(8)22(25)26)17(24)27-9(2)16(23)21-12-7-6-11(18)14(19)15(12)20/h3-7,9H,1-2H3,(H,21,23)/t9-/m1/s1
InChIKeyCLOVXXGWRQNNDZ-SECBINFHSA-N
MW382.29 g/mol
LogP3.50
Rot. Bonds5

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 7382319) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID7382319
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3N2O5/c1-8-10(4-3-5-13(8)22(25)26)17(24)27-9(2)16(23)21-12-7-6-11(18)14(19)15(12)20/h3-7,9H,1-2H3,(H,21,23)/t9-/m1/s1
InChIKeyCLOVXXGWRQNNDZ-SECBINFHSA-N
XLogP3.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 6915185
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
2-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 7677590
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate (CID 7382319) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is CLOVXXGWRQNNDZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c1-8-10(4-3-5-13(8)22(25)26)17(24)27-9(2)16(23)21-12-7-6-11(18)14(19)15(12)20/h3-7,9H,1-2H3,(H,21,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 382.29 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7382319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).