1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde

C13H13NO4 — CID 142573811

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
SMILESO=CC1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H13NO4/c15-7-10-4-13(16)14(6-10)5-9-1-2-11-12(3-9)18-8-17-11/h1-3,7,10H,4-6,8H2
InChIKeySKUJVFGBSQEENG-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.96
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde

1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 142573811) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
PubChem CID142573811
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
SMILESO=CC1CC(=O)N(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H13NO4/c15-7-10-4-13(16)14(6-10)5-9-1-2-11-12(3-9)18-8-17-11/h1-3,7,10H,4-6,8H2
InChIKeySKUJVFGBSQEENG-UHFFFAOYSA-N
XLogP0.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663160
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183908
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 86907349
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742833

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde (CID 142573811) is 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde is O=CC1CC(=O)N(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is SKUJVFGBSQEENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-7-10-4-13(16)14(6-10)5-9-1-2-11-12(3-9)18-8-17-11/h1-3,7,10H,4-6,8H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde?
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 247.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 142573811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).