3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one

C20H25NO3 — CID 128965877

IUPAC3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(C2CC(O)CN2C(=O)C=C(C2CC2)C2CC2)c1
InChIInChI=1S/C20H25NO3/c1-24-17-4-2-3-15(9-17)19-10-16(22)12-21(19)20(23)11-18(13-5-6-13)14-7-8-14/h2-4,9,11,13-14,16,19,22H,5-8,10,12H2,1H3
InChIKeyJEWPHVVBNSTJNL-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.08
Rot. Bonds5

About 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one

3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 128965877) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID128965877
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(C2CC(O)CN2C(=O)C=C(C2CC2)C2CC2)c1
InChIInChI=1S/C20H25NO3/c1-24-17-4-2-3-15(9-17)19-10-16(22)12-21(19)20(23)11-18(13-5-6-13)14-7-8-14/h2-4,9,11,13-14,16,19,22H,5-8,10,12H2,1H3
InChIKeyJEWPHVVBNSTJNL-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 129350070
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
furan-3-yl-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481618
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 129346475
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 129481695
1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 154739384
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129481472
(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346275
1-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
CID 129350000
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 129481486
[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 128965922
(2,6-dimethylpyrimidin-4-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346675

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 128965877) is 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one is COc1cccc(C2CC(O)CN2C(=O)C=C(C2CC2)C2CC2)c1.
What is the InChIKey of 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JEWPHVVBNSTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-24-17-4-2-3-15(9-17)19-10-16(22)12-21(19)20(23)11-18(13-5-6-13)14-7-8-14/h2-4,9,11,13-14,16,19,22H,5-8,10,12H2,1H3.
What are the key properties of 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 327.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 128965877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).