1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one

C12H13NO3 — CID 46889875

IUPAC1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c14-12-2-1-5-13(12)7-9-3-4-10-11(6-9)16-8-15-10/h3-4,6H,1-2,5,7-8H2
InChIKeyNVBVKPIYQFBMAI-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.54
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one

1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one (PubChem CID 46889875) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one
PubChem CID46889875
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c14-12-2-1-5-13(12)7-9-3-4-10-11(6-9)16-8-15-10/h3-4,6H,1-2,5,7-8H2
InChIKeyNVBVKPIYQFBMAI-UHFFFAOYSA-N
XLogP1.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one (CID 46889875) is 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one is O=C1CCCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one?
The InChIKey is NVBVKPIYQFBMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12-2-1-5-13(12)7-9-3-4-10-11(6-9)16-8-15-10/h3-4,6H,1-2,5,7-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one has a molecular weight of 219.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 46889875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).