[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H14BrFN2O3 — CID 18203774

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H14BrFN2O3/c1-19(8-10-4-2-3-5-12(10)17)14(20)9-22-15(21)13-6-11(16)7-18-13/h2-7,18H,8-9H2,1H3
InChIKeyOJGXWTGKTWMKRM-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.73
Rot. Bonds5

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

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203774) has the molecular formula C15H14BrFN2O3 and a molecular weight of 369.19 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203774
Molecular FormulaC15H14BrFN2O3
Molecular Weight369.19 g/mol
Exact Mass368.02
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H14BrFN2O3/c1-19(8-10-4-2-3-5-12(10)17)14(20)9-22-15(21)13-6-11(16)7-18-13/h2-7,18H,8-9H2,1H3
InChIKeyOJGXWTGKTWMKRM-UHFFFAOYSA-N
XLogP2.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[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
Ethyl 4-bromopyrrole-2-carboxylate
CID 5324607
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
CID 2464660
[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-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-difluorobenzoate
CID 5223690
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 5946621
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromopyridine-3-carboxylate
CID 8113656

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203774) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CN(Cc1ccccc1F)C(=O)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is OJGXWTGKTWMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O3/c1-19(8-10-4-2-3-5-12(10)17)14(20)9-22-15(21)13-6-11(16)7-18-13/h2-7,18H,8-9H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 369.19 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).