4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid

C12H11NO5 — CID 110282089

IUPAC4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1C(=O)NCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO5/c14-11-10(12(15)16)7(4-13-11)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,10H,4-5H2,(H,13,14)(H,15,16)
InChIKeyCVSWGSDJEKVBCW-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.33
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 110282089) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID110282089
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1C(=O)NCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO5/c14-11-10(12(15)16)7(4-13-11)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,10H,4-5H2,(H,13,14)(H,15,16)
InChIKeyCVSWGSDJEKVBCW-UHFFFAOYSA-N
XLogP0.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643720
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69425783
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 92913497
(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 686239
(4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 12915760
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
2-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydroimidazol-5-one
CID 82996970

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 110282089) is 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid is O=C(O)C1C(=O)NCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CVSWGSDJEKVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-11-10(12(15)16)7(4-13-11)6-1-2-8-9(3-6)18-5-17-8/h1-3,7,10H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110282089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).