3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

C15H19NO3 — CID 86014183

IUPAC3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCCC2)cc(OC)c1
InChIInChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyBRRDATYVUWMJSQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.34
Rot. Bonds4

About 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 86014183) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID86014183
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CCCC2)cc(OC)c1
InChIInChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyBRRDATYVUWMJSQ-UHFFFAOYSA-N
XLogP2.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.34
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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Related Compounds

1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8967264
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46569965
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-3-(3,5-dimethoxyphenyl)-1-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 24583945
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 86014183) is 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is COc1cc(C=CC(=O)N2CCCC2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is BRRDATYVUWMJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 86014183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).