1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one

C13H13NO4 — CID 14127905

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO4/c15-12-2-1-5-14(12)13(16)7-9-3-4-10-11(6-9)18-8-17-10/h3-4,6H,1-2,5,7-8H2
InChIKeyCUEUIJDCFGXKQC-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.11
Rot. Bonds2

About 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one

1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one (PubChem CID 14127905) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
PubChem CID14127905
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
SMILESO=C1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO4/c15-12-2-1-5-14(12)13(16)7-9-3-4-10-11(6-9)18-8-17-10/h3-4,6H,1-2,5,7-8H2
InChIKeyCUEUIJDCFGXKQC-UHFFFAOYSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-(2-phenylacetyl)pyrrolidin-2-one
CID 13011419
2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 58857169
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1-[1-(1,3-benzodioxol-5-yl)ethenyl]azocan-2-one
CID 167431770
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one (CID 14127905) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one is O=C1CCCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one?
The InChIKey is CUEUIJDCFGXKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-2-1-5-14(12)13(16)7-9-3-4-10-11(6-9)18-8-17-10/h3-4,6H,1-2,5,7-8H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one?
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one has a molecular weight of 247.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one is sourced from PubChem (CID 14127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).