1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone

C19H17F2NO3 — CID 119106340

IUPAC1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H17F2NO3/c20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16/h1-5,8,14H,6-7,9-11H2
InChIKeyDCFHLNWEQZANHL-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.25
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone (PubChem CID 119106340) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
PubChem CID119106340
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H17F2NO3/c20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16/h1-5,8,14H,6-7,9-11H2
InChIKeyDCFHLNWEQZANHL-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone (CID 119106340) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone is O=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
The InChIKey is DCFHLNWEQZANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16/h1-5,8,14H,6-7,9-11H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone?
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone has a molecular weight of 345.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone is sourced from PubChem (CID 119106340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).