[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C16H16BrFN2O3 — CID 18203752

IUPAC[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C16H16BrFN2O3/c1-2-20(9-11-4-3-5-13(18)6-11)15(21)10-23-16(22)14-7-12(17)8-19-14/h3-8,19H,2,9-10H2,1H3
InChIKeyUUHZBSDFJNYJDL-UHFFFAOYSA-N
MW383.22 g/mol
LogP3.12
Rot. Bonds6

About [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203752) has the molecular formula C16H16BrFN2O3 and a molecular weight of 383.22 g/mol. Its IUPAC name is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203752
Molecular FormulaC16H16BrFN2O3
Molecular Weight383.22 g/mol
Exact Mass382.03
IUPAC Name[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C16H16BrFN2O3/c1-2-20(9-11-4-3-5-13(18)6-11)15(21)10-23-16(22)14-7-12(17)8-19-14/h3-8,19H,2,9-10H2,1H3
InChIKeyUUHZBSDFJNYJDL-UHFFFAOYSA-N
XLogP3.12
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
Pyridinium, 1-[2-[[(4-bromo-1H-pyrrol-2-yl)carbonyl]oxy]ethyl]-3-carboxy-, inner salt
CID 10472336
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
[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
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylic acid
CID 10782985
[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

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203752) is [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is UUHZBSDFJNYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O3/c1-2-20(9-11-4-3-5-13(18)6-11)15(21)10-23-16(22)14-7-12(17)8-19-14/h3-8,19H,2,9-10H2,1H3.
What are the key properties of [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 383.22 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).