[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

C18H17FN2O5 — CID 8535184

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17FN2O5/c1-10-4-5-11(2)14(8-10)18(23)26-12(3)17(22)20-13-6-7-15(19)16(9-13)21(24)25/h4-9,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyYUPVOHOHOZDKAR-LBPRGKRZSA-N
MW360.34 g/mol
LogP3.53
Rot. Bonds5

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 8535184) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID8535184
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17FN2O5/c1-10-4-5-11(2)14(8-10)18(23)26-12(3)17(22)20-13-6-7-15(19)16(9-13)21(24)25/h4-9,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyYUPVOHOHOZDKAR-LBPRGKRZSA-N
XLogP3.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.53
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] 5-chloro-2-fluorobenzoate
CID 46627597
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273655
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(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-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 3381118
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284571
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 8535184) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is YUPVOHOHOZDKAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-10-4-5-11(2)14(8-10)18(23)26-12(3)17(22)20-13-6-7-15(19)16(9-13)21(24)25/h4-9,12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 360.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 8535184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).