3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C12H11NO4 — CID 7026148

IUPAC3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H11NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyXYGODKUTURWIHD-SSDOTTSWSA-N
MW233.22 g/mol
LogP1.28
Rot. Bonds2

About 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 7026148) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID7026148
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H11NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)/t7-/m1/s1
InChIKeyXYGODKUTURWIHD-SSDOTTSWSA-N
XLogP1.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 61037053
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
3-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827280
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662
1-(3-bromophenyl)-3-methylpyrrolidine-2,5-dione
CID 61036556
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 46957873
3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 99811832
3-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827259
(3R)-1-[3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 98132547

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 7026148) is 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is C[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is XYGODKUTURWIHD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)/t7-/m1/s1.
What are the key properties of 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 7026148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).