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

C14H17N3O3 — CID 104912207

IUPAC(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCOc1cccc(Cc2noc([C@@H]3C[C@H](O)CN3)n2)c1
InChIInChI=1S/C14H17N3O3/c1-19-11-4-2-3-9(5-11)6-13-16-14(20-17-13)12-7-10(18)8-15-12/h2-5,10,12,15,18H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyCYOPEYLXHSHHFK-JQWIXIFHSA-N
MW275.31 g/mol
LogP1.06
Rot. Bonds4

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

(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 104912207) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID104912207
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCOc1cccc(Cc2noc([C@@H]3C[C@H](O)CN3)n2)c1
InChIInChI=1S/C14H17N3O3/c1-19-11-4-2-3-9(5-11)6-13-16-14(20-17-13)12-7-10(18)8-15-12/h2-5,10,12,15,18H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyCYOPEYLXHSHHFK-JQWIXIFHSA-N
XLogP1.06
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114350964
(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149
(5S)-5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911407
(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812778
(3R,5S)-5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911151
(5S)-5-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911204
(3S,5R)-5-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812750
(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912160
3-[(3-methoxyphenyl)methyl]-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63720028
3-[(3-methoxyphenyl)methyl]-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780842
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-[(3-methylphenyl)methyl]-1,2,4-oxadiazole
CID 103467005
(3R,5R)-5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912230

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 104912207) is (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is COc1cccc(Cc2noc([C@@H]3C[C@H](O)CN3)n2)c1.
What is the InChIKey of (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is CYOPEYLXHSHHFK-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-11-4-2-3-9(5-11)6-13-16-14(20-17-13)12-7-10(18)8-15-12/h2-5,10,12,15,18H,6-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 275.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 104912207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).