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

C12H11NO5 — CID 82017994

IUPAC1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cccc3c2OCO3)C1
InChIInChI=1S/C12H11NO5/c14-10-4-7(12(15)16)5-13(10)8-2-1-3-9-11(8)18-6-17-9/h1-3,7H,4-6H2,(H,15,16)
InChIKeyPITSXNZFABLYHO-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.85
Rot. Bonds2

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

1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 82017994) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID82017994
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2cccc3c2OCO3)C1
InChIInChI=1S/C12H11NO5/c14-10-4-7(12(15)16)5-13(10)8-2-1-3-9-11(8)18-6-17-9/h1-3,7H,4-6H2,(H,15,16)
InChIKeyPITSXNZFABLYHO-UHFFFAOYSA-N
XLogP0.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
5-oxo-1-(2-pyrrol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 168691890
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664142
1-(2-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692273
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
1-(2-acetamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50948586
1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691423
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-ethenylpyrrolidin-2-one
CID 168686516
4-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-2-one
CID 168509517
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30251982
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997229

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 82017994) is 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2cccc3c2OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PITSXNZFABLYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-4-7(12(15)16)5-13(10)8-2-1-3-9-11(8)18-6-17-9/h1-3,7H,4-6H2,(H,15,16).
What are the key properties of 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82017994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).