4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

C12H10NO4- — CID 7829632

IUPAC4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C12H11NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)/p-1/t7-/m1/s1
InChIKeyNGTUAZVXHJBAKJ-SSDOTTSWSA-M
MW232.22 g/mol
LogP-0.05
Rot. Bonds2

About 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 7829632) has the molecular formula C12H10NO4- and a molecular weight of 232.22 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID7829632
Molecular FormulaC12H10NO4-
Molecular Weight232.22 g/mol
Exact Mass232.06
IUPAC Name4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O
InChIInChI=1S/C12H11NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)/p-1/t7-/m1/s1
InChIKeyNGTUAZVXHJBAKJ-SSDOTTSWSA-M
XLogP-0.05
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
3-methyl-1-[4-(3-methyl-2-oxobutyl)phenyl]pyrrolidine-2,5-dione
CID 126704529
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 61037053
2-methyl-N-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]propanamide
CID 121480765
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
N-(3-fluorophenyl)-4-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 727118
4-[(3R)-3-[2-(4-hydroxybenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2447455
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 104501884
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7438754
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 7829632) is 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is C[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O.
What is the InChIKey of 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NGTUAZVXHJBAKJ-SSDOTTSWSA-M. The full InChI is InChI=1S/C12H11NO4/c1-7-6-10(14)13(11(7)15)9-4-2-8(3-5-9)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)/p-1/t7-/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 232.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 7829632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).