(4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone

C15H17NO3 — CID 132965763

IUPAC(4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone
SMILESC=CCc1c(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/h2,6-7H,1,3-5,8-10H2
InChIKeyMSOZJRTWFUIHIZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.38
Rot. Bonds3

About (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone

(4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone (PubChem CID 132965763) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone
PubChem CID132965763
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone
SMILESC=CCc1c(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/h2,6-7H,1,3-5,8-10H2
InChIKeyMSOZJRTWFUIHIZ-UHFFFAOYSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone (CID 132965763) is (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone is C=CCc1c(C(=O)N2CCCC2)ccc2c1OCO2.
What is the InChIKey of (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is MSOZJRTWFUIHIZ-UHFFFAOYSA-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/h2,6-7H,1,3-5,8-10H2.
What are the key properties of (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone?
(4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 259.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enyl-1,3-benzodioxol-5-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 132965763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).