[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate

C18H17FN2O5 — CID 8014947

IUPAC[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17FN2O5/c1-3-12-4-6-13(7-5-12)18(23)26-11(2)17(22)20-14-8-9-15(19)16(10-14)21(24)25/h4-11H,3H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyHMXHXUQQAPLVSC-LLVKDONJSA-N
MW360.34 g/mol
LogP3.48
Rot. Bonds6

About [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate (PubChem CID 8014947) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
PubChem CID8014947
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17FN2O5/c1-3-12-4-6-13(7-5-12)18(23)26-11(2)17(22)20-14-8-9-15(19)16(10-14)21(24)25/h4-11H,3H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyHMXHXUQQAPLVSC-LLVKDONJSA-N
XLogP3.48
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.48
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

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811947
[(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] 6-methylpyridine-3-carboxylate
CID 31172217
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42974360
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[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] 3-(dimethylamino)benzoate
CID 8531500
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
The IUPAC name of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate (CID 8014947) is [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
The canonical SMILES for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate is CCc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
The InChIKey is HMXHXUQQAPLVSC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-3-12-4-6-13(7-5-12)18(23)26-11(2)17(22)20-14-8-9-15(19)16(10-14)21(24)25/h4-11H,3H2,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate?
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate has a molecular weight of 360.34 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 8014947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).