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

C17H16FN3O6 — CID 97067723

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c(F)cc1N
InChIInChI=1S/C17H16FN3O6/c1-9(16(22)20-13-5-3-4-6-14(13)21(24)25)27-17(23)10-7-15(26-2)12(19)8-11(10)18/h3-9H,19H2,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyIREHDYOQSWYZLW-SECBINFHSA-N
MW377.33 g/mol
LogP2.51
Rot. Bonds6

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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate (PubChem CID 97067723) has the molecular formula C17H16FN3O6 and a molecular weight of 377.33 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
PubChem CID97067723
Molecular FormulaC17H16FN3O6
Molecular Weight377.33 g/mol
Exact Mass377.10
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c(F)cc1N
InChIInChI=1S/C17H16FN3O6/c1-9(16(22)20-13-5-3-4-6-14(13)21(24)25)27-17(23)10-7-15(26-2)12(19)8-11(10)18/h3-9H,19H2,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyIREHDYOQSWYZLW-SECBINFHSA-N
XLogP2.51
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
CID 71907749
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate (CID 97067723) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate is COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])c(F)cc1N.
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate?
The InChIKey is IREHDYOQSWYZLW-SECBINFHSA-N. The full InChI is InChI=1S/C17H16FN3O6/c1-9(16(22)20-13-5-3-4-6-14(13)21(24)25)27-17(23)10-7-15(26-2)12(19)8-11(10)18/h3-9H,19H2,1-2H3,(H,20,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate has a molecular weight of 377.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate is sourced from PubChem (CID 97067723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).