(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

C14H17NO2 — CID 773630

IUPAC(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+
InChIKeyJYEDISZKFNNREA-RMKNXTFCSA-N
MW231.30 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 773630) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID773630
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2)cc1
InChIInChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+
InChIKeyJYEDISZKFNNREA-RMKNXTFCSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 773630) is (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is JYEDISZKFNNREA-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 773630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).