2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone

C14H17NO3 — CID 30147853

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C14H17NO3/c16-14(15-5-1-2-6-15)10-11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9H,1-2,5-8,10H2
InChIKeyKPKLJRHZMRDWIQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.62
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 30147853) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
PubChem CID30147853
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C14H17NO3/c16-14(15-5-1-2-6-15)10-11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9H,1-2,5-8,10H2
InChIKeyKPKLJRHZMRDWIQ-UHFFFAOYSA-N
XLogP1.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30147887
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
7-(2-oxo-2-piperidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 110770706

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone (CID 30147853) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is KPKLJRHZMRDWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(15-5-1-2-6-15)10-11-3-4-12-13(9-11)18-8-7-17-12/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 247.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 30147853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).