[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

C16H16BrFN2O3 — CID 18169773

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H16BrFN2O3/c1-9(11-3-5-13(18)6-4-11)20-15(21)10(2)23-16(22)14-7-12(17)8-19-14/h3-10,19H,1-2H3,(H,20,21)
InChIKeyQIFYYKLJTDMEOZ-UHFFFAOYSA-N
MW383.22 g/mol
LogP3.34
Rot. Bonds5

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18169773) has the molecular formula C16H16BrFN2O3 and a molecular weight of 383.22 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18169773
Molecular FormulaC16H16BrFN2O3
Molecular Weight383.22 g/mol
Exact Mass382.03
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c[nH]1)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C16H16BrFN2O3/c1-9(11-3-5-13(18)6-4-11)20-15(21)10(2)23-16(22)14-7-12(17)8-19-14/h3-10,19H,1-2H3,(H,20,21)
InChIKeyQIFYYKLJTDMEOZ-UHFFFAOYSA-N
XLogP3.34
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4041504
[2-[4-(2-Acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 9467964
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-2-carboxylate
CID 2366016
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-bromobenzoate
CID 5034039
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386296
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 32496872
2-Benzamidoethyl 1-methylpyrrole-2-carboxylate
CID 71987555
benzyl 1H-pyrrole-2-carboxylate
CID 8543774
benzyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 15747151

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18169773) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(Br)c[nH]1)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is QIFYYKLJTDMEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O3/c1-9(11-3-5-13(18)6-4-11)20-15(21)10(2)23-16(22)14-7-12(17)8-19-14/h3-10,19H,1-2H3,(H,20,21).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 383.22 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18169773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).