1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one

C20H20FNO3 — CID 175391092

IUPAC1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccccc1Oc1cccc(OC)c1F
InChIInChI=1S/C20H20FNO3/c1-3-19(23)22-13-7-9-15(22)14-8-4-5-10-16(14)25-18-12-6-11-17(24-2)20(18)21/h3-6,8,10-12,15H,1,7,9,13H2,2H3/t15-/m0/s1
InChIKeyNZHJNYCSAHFKHJ-HNNXBMFYSA-N
MW341.38 g/mol
LogP4.48
Rot. Bonds5

About 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175391092) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175391092
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccccc1Oc1cccc(OC)c1F
InChIInChI=1S/C20H20FNO3/c1-3-19(23)22-13-7-9-15(22)14-8-4-5-10-16(14)25-18-12-6-11-17(24-2)20(18)21/h3-6,8,10-12,15H,1,7,9,13H2,2H3/t15-/m0/s1
InChIKeyNZHJNYCSAHFKHJ-HNNXBMFYSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.48
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-[2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methoxyimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 139465836
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
1-[4-[2-(2-fluoro-6-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166410765
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
(2,6-dimethoxyphenyl)-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053428
[4-(aminomethyl)phenyl]-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 119316524
1-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247050
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 124686929
(3-aminocyclopentyl)-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119771459
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175391092) is 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1ccccc1Oc1cccc(OC)c1F.
What is the InChIKey of 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NZHJNYCSAHFKHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-3-19(23)22-13-7-9-15(22)14-8-4-5-10-16(14)25-18-12-6-11-17(24-2)20(18)21/h3-6,8,10-12,15H,1,7,9,13H2,2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 341.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(2-fluoro-3-methoxyphenoxy)phenyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175391092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).