5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid

C13H12N2O4 — CID 168692115

IUPAC5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C1NCc2ccc(N3CC(C(=O)O)CC3=O)cc21
InChIInChI=1S/C13H12N2O4/c16-11-3-8(13(18)19)6-15(11)9-2-1-7-5-14-12(17)10(7)4-9/h1-2,4,8H,3,5-6H2,(H,14,17)(H,18,19)
InChIKeyCRNOXUBAOHJJJJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.37
Rot. Bonds2

About 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid

5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 168692115) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid
PubChem CID168692115
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid
SMILESO=C1NCc2ccc(N3CC(C(=O)O)CC3=O)cc21
InChIInChI=1S/C13H12N2O4/c16-11-3-8(13(18)19)6-15(11)9-2-1-7-5-14-12(17)10(7)4-9/h1-2,4,8H,3,5-6H2,(H,14,17)(H,18,19)
InChIKeyCRNOXUBAOHJJJJ-UHFFFAOYSA-N
XLogP0.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-1-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolidine-3-carboxamide
CID 168697772
(3S)-1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 51616571
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
5-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 82500720
5-oxo-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 75465472
1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50873913
(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076115
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid (CID 168692115) is 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid is O=C1NCc2ccc(N3CC(C(=O)O)CC3=O)cc21.
What is the InChIKey of 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is CRNOXUBAOHJJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11-3-8(13(18)19)6-15(11)9-2-1-7-5-14-12(17)10(7)4-9/h1-2,4,8H,3,5-6H2,(H,14,17)(H,18,19).
What are the key properties of 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168692115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).