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

C13H13Cl2N3O2 — CID 106812778

IUPAC(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@@H](c2nc(Cc3ccc(Cl)c(Cl)c3)no2)C1
InChIInChI=1S/C13H13Cl2N3O2/c14-9-2-1-7(3-10(9)15)4-12-17-13(20-18-12)11-5-8(19)6-16-11/h1-3,8,11,16,19H,4-6H2/t8-,11+/m0/s1
InChIKeyXWJZYKHJBPJVKG-GZMMTYOYSA-N
MW314.17 g/mol
LogP2.36
Rot. Bonds3

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

(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 106812778) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID106812778
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@@H](c2nc(Cc3ccc(Cl)c(Cl)c3)no2)C1
InChIInChI=1S/C13H13Cl2N3O2/c14-9-2-1-7(3-10(9)15)4-12-17-13(20-18-12)11-5-8(19)6-16-11/h1-3,8,11,16,19H,4-6H2/t8-,11+/m0/s1
InChIKeyXWJZYKHJBPJVKG-GZMMTYOYSA-N
XLogP2.36
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5S)-5-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912160
(3R,5R)-5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912230
(5S)-5-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911204
(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149
5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114350964
(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912207
(5S)-5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911407
5-(azetidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
CID 79316805
(3R,5S)-5-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911225
5-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 86276587
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911217
(5S)-5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911379

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 106812778) is (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@@H]1CN[C@@H](c2nc(Cc3ccc(Cl)c(Cl)c3)no2)C1.
What is the InChIKey of (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is XWJZYKHJBPJVKG-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c14-9-2-1-7(3-10(9)15)4-12-17-13(20-18-12)11-5-8(19)6-16-11/h1-3,8,11,16,19H,4-6H2/t8-,11+/m0/s1.
What are the key properties of (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 314.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 106812778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).