[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone

C15H17NO3 — CID 132965762

IUPAC[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
SMILESC/C=C/c1c(C(=O)N2CCCC2)ccc2c1OCO2
InChIInChI=1S/C15H17NO3/c1-2-5-11-12(15(17)16-8-3-4-9-16)6-7-13-14(11)19-10-18-13/h2,5-7H,3-4,8-10H2,1H3/b5-2+
InChIKeyGYKAPEJBTPLIQO-GORDUTHDSA-N
MW259.31 g/mol
LogP2.68
Rot. Bonds2

About [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone

[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 132965762) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID132965762
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
SMILESC/C=C/c1c(C(=O)N2CCCC2)ccc2c1OCO2
InChIInChI=1S/C15H17NO3/c1-2-5-11-12(15(17)16-8-3-4-9-16)6-7-13-14(11)19-10-18-13/h2,5-7H,3-4,8-10H2,1H3/b5-2+
InChIKeyGYKAPEJBTPLIQO-GORDUTHDSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone (CID 132965762) is [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone is C/C=C/c1c(C(=O)N2CCCC2)ccc2c1OCO2.
What is the InChIKey of [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GYKAPEJBTPLIQO-GORDUTHDSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-5-11-12(15(17)16-8-3-4-9-16)6-7-13-14(11)19-10-18-13/h2,5-7H,3-4,8-10H2,1H3/b5-2+.
What are the key properties of [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone?
[4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 259.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-prop-1-enyl]-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 132965762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).