(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol

C21H23N3O3 — CID 26744170

IUPAC(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H23N3O3/c1-14-3-5-15(6-4-14)12-24-13-17(25)11-19(24)21-22-20(23-27-21)16-7-9-18(26-2)10-8-16/h3-10,17,19,25H,11-13H2,1-2H3/t17-,19+/m1/s1
InChIKeyKLFVKEUMLMEIGX-MJGOQNOKSA-N
MW365.43 g/mol
LogP3.36
Rot. Bonds5

About (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 26744170) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
PubChem CID26744170
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H23N3O3/c1-14-3-5-15(6-4-14)12-24-13-17(25)11-19(24)21-22-20(23-27-21)16-7-9-18(26-2)10-8-16/h3-10,17,19,25H,11-13H2,1-2H3/t17-,19+/m1/s1
InChIKeyKLFVKEUMLMEIGX-MJGOQNOKSA-N
XLogP3.36
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163146866
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-nitrophenyl)methyl]pyrrolidin-3-ol
CID 26744158
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 26744162
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 26744186
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26743718
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 26744188
1-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507212
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
1-benzyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507208
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol (CID 26744170) is (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol is COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C)cc3)n2)cc1.
What is the InChIKey of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is KLFVKEUMLMEIGX-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-3-5-15(6-4-14)12-24-13-17(25)11-19(24)21-22-20(23-27-21)16-7-9-18(26-2)10-8-16/h3-10,17,19,25H,11-13H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol?
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 365.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 26744170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).