[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate

C17H14F2N2O6 — CID 8728266

IUPAC[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(F)cc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F2N2O6/c1-9(27-17(23)10-5-11(18)7-12(19)6-10)16(22)20-14-4-3-13(26-2)8-15(14)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyWBRJSCDWLBOIFI-VIFPVBQESA-N
MW380.30 g/mol
LogP3.07
Rot. Bonds6

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

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (PubChem CID 8728266) has the molecular formula C17H14F2N2O6 and a molecular weight of 380.30 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
PubChem CID8728266
Molecular FormulaC17H14F2N2O6
Molecular Weight380.30 g/mol
Exact Mass380.08
IUPAC Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(F)cc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F2N2O6/c1-9(27-17(23)10-5-11(18)7-12(19)6-10)16(22)20-14-4-3-13(26-2)8-15(14)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1
InChIKeyWBRJSCDWLBOIFI-VIFPVBQESA-N
XLogP3.07
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
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-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
CID 46621235
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
(2R)-2-(2-bromo-4-fluorophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 8728702
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061839

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate (CID 8728266) is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(F)cc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
The InChIKey is WBRJSCDWLBOIFI-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14F2N2O6/c1-9(27-17(23)10-5-11(18)7-12(19)6-10)16(22)20-14-4-3-13(26-2)8-15(14)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate?
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate has a molecular weight of 380.30 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate is sourced from PubChem (CID 8728266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).