[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate

C18H17BrN2O4 — CID 40755229

IUPAC[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H17BrN2O4/c19-14-6-2-1-5-13(14)18(24)25-11-16(22)12-9-15(20-10-12)17(23)21-7-3-4-8-21/h1-2,5-6,9-10,20H,3-4,7-8,11H2
InChIKeyDWKJIQSNZUFQSZ-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.05
Rot. Bonds5

About [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate (PubChem CID 40755229) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
PubChem CID40755229
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H17BrN2O4/c19-14-6-2-1-5-13(14)18(24)25-11-16(22)12-9-15(20-10-12)17(23)21-7-3-4-8-21/h1-2,5-6,9-10,20H,3-4,7-8,11H2
InChIKeyDWKJIQSNZUFQSZ-UHFFFAOYSA-N
XLogP3.05
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-bromo-2-hydroxybenzoate
CID 27213584
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-chloropyridine-3-carboxylate
CID 27014703
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 9381176
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate
CID 167961036
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 4-carbamoylbenzoate
CID 31805396
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3-hydroxybenzoate
CID 40755615
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27236301
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate
CID 27269739
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-fluorophenyl)acetate
CID 27277776
2-[(2-bromophenyl)methylsulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 55436712
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-chlorophenoxy)acetate
CID 27237169
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 27266093

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate (CID 40755229) is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate?
The InChIKey is DWKJIQSNZUFQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c19-14-6-2-1-5-13(14)18(24)25-11-16(22)12-9-15(20-10-12)17(23)21-7-3-4-8-21/h1-2,5-6,9-10,20H,3-4,7-8,11H2.
What are the key properties of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate?
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate has a molecular weight of 405.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate is sourced from PubChem (CID 40755229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).