[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C17H15FN2O5 — CID 8629846

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O5/c1-10-9-12(7-8-15(10)20(23)24)17(22)25-11(2)16(21)19-14-6-4-3-5-13(14)18/h3-9,11H,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyGQCYRRVFBSMRJA-LLVKDONJSA-N
MW346.31 g/mol
LogP3.23
Rot. Bonds5

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 8629846) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID8629846
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O5/c1-10-9-12(7-8-15(10)20(23)24)17(22)25-11(2)16(21)19-14-6-4-3-5-13(14)18/h3-9,11H,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyGQCYRRVFBSMRJA-LLVKDONJSA-N
XLogP3.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378511
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 8629846) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is GQCYRRVFBSMRJA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-10-9-12(7-8-15(10)20(23)24)17(22)25-11(2)16(21)19-14-6-4-3-5-13(14)18/h3-9,11H,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 346.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8629846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).