(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one

C14H17NO2 — CID 10955405

IUPAC(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/N2CCCC2)c1
InChIInChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)14(16)7-10-15-8-2-3-9-15/h4-7,10-11H,2-3,8-9H2,1H3/b10-7+
InChIKeyDCSFIUWVBFVYOV-JXMROGBWSA-N
MW231.30 g/mol
LogP2.49
Rot. Bonds4

About (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one

(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 10955405) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID10955405
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/N2CCCC2)c1
InChIInChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)14(16)7-10-15-8-2-3-9-15/h4-7,10-11H,2-3,8-9H2,1H3/b10-7+
InChIKeyDCSFIUWVBFVYOV-JXMROGBWSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.49
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

azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(E)-1-(3-methoxyphenyl)-5-phenylpent-2-en-1-one
CID 162676088
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 45142018
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
CID 62025171

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one (CID 10955405) is (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one is COc1cccc(C(=O)/C=C/N2CCCC2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is DCSFIUWVBFVYOV-JXMROGBWSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)14(16)7-10-15-8-2-3-9-15/h4-7,10-11H,2-3,8-9H2,1H3/b10-7+.
What are the key properties of (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one?
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 10955405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).