[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate

C16H13FN2O5 — CID 8612386

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN2O5/c1-10(24-16(21)11-5-4-6-12(17)9-11)15(20)18-13-7-2-3-8-14(13)19(22)23/h2-10H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyONJRGQYSCBHYPB-JTQLQIEISA-N
MW332.29 g/mol
LogP2.92
Rot. Bonds5

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate (PubChem CID 8612386) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
PubChem CID8612386
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13FN2O5/c1-10(24-16(21)11-5-4-6-12(17)9-11)15(20)18-13-7-2-3-8-14(13)19(22)23/h2-10H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyONJRGQYSCBHYPB-JTQLQIEISA-N
XLogP2.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.92
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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42974885
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
CID 71907749
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-amino-2-fluoro-5-methoxybenzoate
CID 97067723

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate (CID 8612386) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate is C[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
The InChIKey is ONJRGQYSCBHYPB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13FN2O5/c1-10(24-16(21)11-5-4-6-12(17)9-11)15(20)18-13-7-2-3-8-14(13)19(22)23/h2-10H,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate has a molecular weight of 332.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 8612386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).