[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

C18H17FN2O7 — CID 8702405

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1F
InChIInChI=1S/C18H17FN2O7/c1-10(28-18(23)11-4-6-15(26-2)13(19)8-11)17(22)20-14-9-12(21(24)25)5-7-16(14)27-3/h4-10H,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyWMYAFEQJLDQVLM-SNVBAGLBSA-N
MW392.34 g/mol
LogP2.94
Rot. Bonds7

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (PubChem CID 8702405) has the molecular formula C18H17FN2O7 and a molecular weight of 392.34 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
PubChem CID8702405
Molecular FormulaC18H17FN2O7
Molecular Weight392.34 g/mol
Exact Mass392.10
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1F
InChIInChI=1S/C18H17FN2O7/c1-10(28-18(23)11-4-6-15(26-2)13(19)8-11)17(22)20-14-9-12(21(24)25)5-7-16(14)27-3/h4-10H,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyWMYAFEQJLDQVLM-SNVBAGLBSA-N
XLogP2.94
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519407
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509220
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 55314600
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 16797287

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (CID 8702405) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1F.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The InChIKey is WMYAFEQJLDQVLM-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17FN2O7/c1-10(28-18(23)11-4-6-15(26-2)13(19)8-11)17(22)20-14-9-12(21(24)25)5-7-16(14)27-3/h4-10H,1-3H3,(H,20,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate has a molecular weight of 392.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8702405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).