[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate

C16H13FN2O6 — CID 7798013

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O6/c1-9(25-16(22)11-4-2-3-5-14(11)20)15(21)18-10-6-7-12(17)13(8-10)19(23)24/h2-9,20H,1H3,(H,18,21)/t9-/m0/s1
InChIKeyQITJKZAXAXOAQM-VIFPVBQESA-N
MW348.29 g/mol
LogP2.62
Rot. Bonds5

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 7798013) has the molecular formula C16H13FN2O6 and a molecular weight of 348.29 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID7798013
Molecular FormulaC16H13FN2O6
Molecular Weight348.29 g/mol
Exact Mass348.08
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O6/c1-9(25-16(22)11-4-2-3-5-14(11)20)15(21)18-10-6-7-12(17)13(8-10)19(23)24/h2-9,20H,1H3,(H,18,21)/t9-/m0/s1
InChIKeyQITJKZAXAXOAQM-VIFPVBQESA-N
XLogP2.62
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.62
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

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308447
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55703826
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 7798013) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate is C[C@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is QITJKZAXAXOAQM-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13FN2O6/c1-9(25-16(22)11-4-2-3-5-14(11)20)15(21)18-10-6-7-12(17)13(8-10)19(23)24/h2-9,20H,1H3,(H,18,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate has a molecular weight of 348.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 7798013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).