1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone

C18H20FN3O3 — CID 129330016

IUPAC1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@H](c2nnc([C@H]3C[C@H]3c3ccc(F)cc3)o2)N(C(C)=O)C1
InChIInChI=1S/C18H20FN3O3/c1-10(23)22-9-13(24-2)7-16(22)18-21-20-17(25-18)15-8-14(15)11-3-5-12(19)6-4-11/h3-6,13-16H,7-9H2,1-2H3/t13-,14-,15-,16+/m0/s1
InChIKeyACDRVHBFGKCHJD-YHUYYLMFSA-N
MW345.37 g/mol
LogP2.79
Rot. Bonds4

About 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone

1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 129330016) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID129330016
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@H]1C[C@H](c2nnc([C@H]3C[C@H]3c3ccc(F)cc3)o2)N(C(C)=O)C1
InChIInChI=1S/C18H20FN3O3/c1-10(23)22-9-13(24-2)7-16(22)18-21-20-17(25-18)15-8-14(15)11-3-5-12(19)6-4-11/h3-6,13-16H,7-9H2,1-2H3/t13-,14-,15-,16+/m0/s1
InChIKeyACDRVHBFGKCHJD-YHUYYLMFSA-N
XLogP2.79
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone (CID 129330016) is 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone is CO[C@H]1C[C@H](c2nnc([C@H]3C[C@H]3c3ccc(F)cc3)o2)N(C(C)=O)C1.
What is the InChIKey of 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is ACDRVHBFGKCHJD-YHUYYLMFSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-10(23)22-9-13(24-2)7-16(22)18-21-20-17(25-18)15-8-14(15)11-3-5-12(19)6-4-11/h3-6,13-16H,7-9H2,1-2H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone?
1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 345.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-[5-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129330016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).