1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid

C13H12BrNO4 — CID 84606584

IUPAC1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO4/c14-9-3-1-8(2-4-9)7-12(17)15-10(13(18)19)5-6-11(15)16/h1-4,10H,5-7H2,(H,18,19)
InChIKeyLRGADUSNINJHNW-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.59
Rot. Bonds3

About 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid

1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 84606584) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID84606584
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(=O)N1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO4/c14-9-3-1-8(2-4-9)7-12(17)15-10(13(18)19)5-6-11(15)16/h1-4,10H,5-7H2,(H,18,19)
InChIKeyLRGADUSNINJHNW-UHFFFAOYSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluorophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid
CID 82122509
methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(2S)-5-oxo-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 777242
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one
CID 77392127
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950216
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011
2-(4-bromophenyl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186980
[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamic acid
CID 154997701
2-[1-[2-(4-bromophenyl)acetyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79538751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid (CID 84606584) is 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)C1CCC(=O)N1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is LRGADUSNINJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-9-3-1-8(2-4-9)7-12(17)15-10(13(18)19)5-6-11(15)16/h1-4,10H,5-7H2,(H,18,19).
What are the key properties of 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid?
1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)acetyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 84606584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).