3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C21H23NO4 — CID 585708

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccccc1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO4/c1-24-18-7-3-2-6-16(18)17(13-21(23)22-10-4-5-11-22)15-8-9-19-20(12-15)26-14-25-19/h2-3,6-9,12,17H,4-5,10-11,13-14H2,1H3
InChIKeyAEGHNVIUXMRJME-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.57
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 585708) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID585708
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccccc1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO4/c1-24-18-7-3-2-6-16(18)17(13-21(23)22-10-4-5-11-22)15-8-9-19-20(12-15)26-14-25-19/h2-3,6-9,12,17H,4-5,10-11,13-14H2,1H3
InChIKeyAEGHNVIUXMRJME-UHFFFAOYSA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 585708) is 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is COc1ccccc1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AEGHNVIUXMRJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-18-7-3-2-6-16(18)17(13-21(23)22-10-4-5-11-22)15-8-9-19-20(12-15)26-14-25-19/h2-3,6-9,12,17H,4-5,10-11,13-14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 353.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 585708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).