[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

C18H15FN2O5 — CID 8760379

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H15FN2O5/c1-12(18(23)20-16-8-3-2-7-15(16)19)26-17(22)10-9-13-5-4-6-14(11-13)21(24)25/h2-12H,1H3,(H,20,23)/b10-9+/t12-/m0/s1
InChIKeyZNKRUMTVYXVKHQ-VMPCVLLUSA-N
MW358.33 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 8760379) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID8760379
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H15FN2O5/c1-12(18(23)20-16-8-3-2-7-15(16)19)26-17(22)10-9-13-5-4-6-14(11-13)21(24)25/h2-12H,1H3,(H,20,23)/b10-9+/t12-/m0/s1
InChIKeyZNKRUMTVYXVKHQ-VMPCVLLUSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709666
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709664
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
N-(2,4-difluorophenyl)-2-[(E)-(3-nitrophenyl)methylideneamino]oxypropanamide
CID 16960640

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 8760379) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is ZNKRUMTVYXVKHQ-VMPCVLLUSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-12(18(23)20-16-8-3-2-7-15(16)19)26-17(22)10-9-13-5-4-6-14(11-13)21(24)25/h2-12H,1H3,(H,20,23)/b10-9+/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 358.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8760379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).