[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate

C17H15FN2O5 — CID 18148869

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5/c1-11(16(21)19-10-12-6-8-13(18)9-7-12)25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyUDAHPSCXDUDMIM-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.60
Rot. Bonds6

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate (PubChem CID 18148869) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
PubChem CID18148869
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
SMILESCC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5/c1-11(16(21)19-10-12-6-8-13(18)9-7-12)25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyUDAHPSCXDUDMIM-UHFFFAOYSA-N
XLogP2.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.60
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-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148855
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 46620282
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959463
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 46624622
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970628

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate (CID 18148869) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate is CC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
The InChIKey is UDAHPSCXDUDMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-11(16(21)19-10-12-6-8-13(18)9-7-12)25-17(22)14-4-2-3-5-15(14)20(23)24/h2-9,11H,10H2,1H3,(H,19,21).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate has a molecular weight of 346.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 18148869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).