1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid

C14H14BrNO5 — CID 168690288

IUPAC1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)CC(c1cccc(Br)c1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H14BrNO5/c15-10-3-1-2-8(4-10)11(6-13(18)19)16-7-9(14(20)21)5-12(16)17/h1-4,9,11H,5-7H2,(H,18,19)(H,20,21)
InChIKeyZGSRNCHYKCDYPQ-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.90
Rot. Bonds5

About 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690288) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690288
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)CC(c1cccc(Br)c1)N1CC(C(=O)O)CC1=O
InChIInChI=1S/C14H14BrNO5/c15-10-3-1-2-8(4-10)11(6-13(18)19)16-7-9(14(20)21)5-12(16)17/h1-4,9,11H,5-7H2,(H,18,19)(H,20,21)
InChIKeyZGSRNCHYKCDYPQ-UHFFFAOYSA-N
XLogP1.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
CID 168687035
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
CID 168680363
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690265
3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716580

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690288) is 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)CC(c1cccc(Br)c1)N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZGSRNCHYKCDYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c15-10-3-1-2-8(4-10)11(6-13(18)19)16-7-9(14(20)21)5-12(16)17/h1-4,9,11H,5-7H2,(H,18,19)(H,20,21).
What are the key properties of 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 356.17 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).