3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

C13H16ClN3O2 — CID 120841699

IUPAC3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cccc(-c2noc([C@H]3CCNC3)n2)c1.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-17-11-4-2-3-9(7-11)12-15-13(18-16-12)10-5-6-14-8-10;/h2-4,7,10,14H,5-6,8H2,1H3;1H/t10-;/m0./s1
InChIKeyAEVPFMHPIBVWHK-PPHPATTJSA-N
MW281.74 g/mol
LogP2.24
Rot. Bonds3

About 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120841699) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120841699
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cccc(-c2noc([C@H]3CCNC3)n2)c1.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-17-11-4-2-3-9(7-11)12-15-13(18-16-12)10-5-6-14-8-10;/h2-4,7,10,14H,5-6,8H2,1H3;1H/t10-;/m0./s1
InChIKeyAEVPFMHPIBVWHK-PPHPATTJSA-N
XLogP2.24
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63032530
3-(3-methoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 119948489
3-(3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 28805640
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006
5-[(2R)-azetidin-2-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 120841721
3-(3-ethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43519291
3-[3-(pyridin-3-ylmethoxy)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840442
3-pyridin-3-yl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917646
3-(3,4-dimethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43625533
3-(6-methoxy-3-pyridinyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840977
3-(3-chlorophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 69411242

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 120841699) is 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is COc1cccc(-c2noc([C@H]3CCNC3)n2)c1.Cl.
What is the InChIKey of 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is AEVPFMHPIBVWHK-PPHPATTJSA-N. The full InChI is InChI=1S/C13H15N3O2.ClH/c1-17-11-4-2-3-9(7-11)12-15-13(18-16-12)10-5-6-14-8-10;/h2-4,7,10,14H,5-6,8H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120841699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).