1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone

C18H20FN3O4 — CID 128968084

IUPAC1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(/C=C/c2nnc([C@H]3C[C@H](OC)CN3C(C)=O)o2)cc1F
InChIInChI=1S/C18H20FN3O4/c1-11(23)22-10-13(24-2)9-15(22)18-21-20-17(26-18)7-5-12-4-6-16(25-3)14(19)8-12/h4-8,13,15H,9-10H2,1-3H3/b7-5+/t13-,15+/m0/s1
InChIKeyYRIVWNIDPZJYLS-KSLFURFDSA-N
MW361.37 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone

1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 128968084) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID128968084
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(/C=C/c2nnc([C@H]3C[C@H](OC)CN3C(C)=O)o2)cc1F
InChIInChI=1S/C18H20FN3O4/c1-11(23)22-10-13(24-2)9-15(22)18-21-20-17(26-18)7-5-12-4-6-16(25-3)14(19)8-12/h4-8,13,15H,9-10H2,1-3H3/b7-5+/t13-,15+/m0/s1
InChIKeyYRIVWNIDPZJYLS-KSLFURFDSA-N
XLogP2.70
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
CID 129330016
1-[(2R,4S)-2-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
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CID 167799246
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(2S)-2-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone (CID 128968084) is 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone is COc1ccc(/C=C/c2nnc([C@H]3C[C@H](OC)CN3C(C)=O)o2)cc1F.
What is the InChIKey of 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is YRIVWNIDPZJYLS-KSLFURFDSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-11(23)22-10-13(24-2)9-15(22)18-21-20-17(26-18)7-5-12-4-6-16(25-3)14(19)8-12/h4-8,13,15H,9-10H2,1-3H3/b7-5+/t13-,15+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 361.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-[5-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 128968084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).