(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

C14H15NO3 — CID 694735

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+
InChIKeySXFYVDPKNPGHKJ-GQCTYLIASA-N
MW245.28 g/mol
LogP2.05
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 694735) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID694735
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+
InChIKeySXFYVDPKNPGHKJ-GQCTYLIASA-N
XLogP2.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 694735) is (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is SXFYVDPKNPGHKJ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/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-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 245.28 g/mol, XLogP of 2.05, 2 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-en-1-one is sourced from PubChem (CID 694735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).