(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone

C14H15NO2Se — CID 15832482

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
SMILES[Se]=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H15NO2Se/c18-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)17-10-16-12/h3-6,9H,1-2,7-8,10H2/b6-4+
InChIKeyLCBXARZHJDHJGF-GQCTYLIASA-N
MW308.24 g/mol
LogP1.82
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone

(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone (PubChem CID 15832482) has the molecular formula C14H15NO2Se and a molecular weight of 308.24 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
PubChem CID15832482
Molecular FormulaC14H15NO2Se
Molecular Weight308.24 g/mol
Exact Mass309.03
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
SMILES[Se]=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H15NO2Se/c18-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)17-10-16-12/h3-6,9H,1-2,7-8,10H2/b6-4+
InChIKeyLCBXARZHJDHJGF-GQCTYLIASA-N
XLogP1.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 160815421
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
CID 10962837
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889
3-(1,3-benzodioxol-5-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76903603

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone (CID 15832482) is (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone is [Se]=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone?
The InChIKey is LCBXARZHJDHJGF-GQCTYLIASA-N. The full InChI is InChI=1S/C14H15NO2Se/c18-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)17-10-16-12/h3-6,9H,1-2,7-8,10H2/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone?
(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone has a molecular weight of 308.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-ene-1-selone is sourced from PubChem (CID 15832482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).