2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid

C12H12N2O4 — CID 114989812

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid
SMILESCC(C(=O)O)(c1cccnc1)N1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O4/c1-12(11(17)18,8-3-2-6-13-7-8)14-9(15)4-5-10(14)16/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyPHEDDZNWSQKTFB-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.53
Rot. Bonds3

About 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid

2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid (PubChem CID 114989812) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid
PubChem CID114989812
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid
SMILESCC(C(=O)O)(c1cccnc1)N1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O4/c1-12(11(17)18,8-3-2-6-13-7-8)14-9(15)4-5-10(14)16/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyPHEDDZNWSQKTFB-UHFFFAOYSA-N
XLogP0.53
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylpropanoic acid;pyridine
CID 173139216
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
(3R)-3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 7200717
3-hydroxy-3-pyridin-3-ylbutan-2-one
CID 4912937
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylpropanoic acid
CID 63704055
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
2-(cyclopropylmethylamino)-2-pyridin-3-ylpropanoic acid
CID 61002220
2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
CID 115164093
3-hydroxy-3-methyl-2-phenyl-2-pyridin-3-ylpentanoic acid
CID 68961783
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid (CID 114989812) is 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid is CC(C(=O)O)(c1cccnc1)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid?
The InChIKey is PHEDDZNWSQKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(11(17)18,8-3-2-6-13-7-8)14-9(15)4-5-10(14)16/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid?
2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-2-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 114989812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).