3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

C21H26ClN3O3 — CID 24816668

IUPAC3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1
InChIInChI=1S/C21H26ClN3O3/c1-27-14-15-9-12-25(13-15)19(26)8-7-18-23-24-20(28-18)21(10-2-11-21)16-3-5-17(22)6-4-16/h3-6,15H,2,7-14H2,1H3
InChIKeyUDUIOSCZTOVRNI-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.62
Rot. Bonds7

About 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one

3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 24816668) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID24816668
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1
InChIInChI=1S/C21H26ClN3O3/c1-27-14-15-9-12-25(13-15)19(26)8-7-18-23-24-20(28-18)21(10-2-11-21)16-3-5-17(22)6-4-16/h3-6,15H,2,7-14H2,1H3
InChIKeyUDUIOSCZTOVRNI-UHFFFAOYSA-N
XLogP3.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one (CID 24816668) is 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one is COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)C1.
What is the InChIKey of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is UDUIOSCZTOVRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-27-14-15-9-12-25(13-15)19(26)8-7-18-23-24-20(28-18)21(10-2-11-21)16-3-5-17(22)6-4-16/h3-6,15H,2,7-14H2,1H3.
What are the key properties of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one?
3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 403.91 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 24816668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).