1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone

C19H17F2NO3 — CID 119106339

IUPAC1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H17F2NO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2
InChIKeyLTCLFSYURZQSIA-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.25
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 119106339) 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-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID119106339
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H17F2NO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2
InChIKeyLTCLFSYURZQSIA-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

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Related Compounds

Piperoleine B
CID 21580213
(E)-Piperolein A
CID 11141599
Tetrahydropiperine
CID 581676
(4R,5R)-5-Amino-1-[2-(1,3-benzodioxol-5-YL)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16040279
1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine
CID 21580214
1-((9E)-10-(3,4-Methylenedioxyphenyl)-9-Decenoyl)Pyrrolidine
CID 16041826
3-Benzo[1,3]dioxol-5-yl-3-(2-methoxy-phenyl)-1-pyrrolidin-1-yl-propan-1-one
CID 585708
(4S,5S)-5-amino-1-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16203036
(6E)-7-(2H-1,3-Benzodioxol-5-YL)-1-(pyrrolidin-1-YL)hept-6-EN-1-one
CID 10957591
2-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 25169522
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2878572

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone (CID 119106339) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)N1CCC(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is LTCLFSYURZQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,13H,6-7,9-11H2.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone?
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,6-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-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 119106339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).