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

C14H18ClN3O2 — CID 120838644

IUPAC3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Cc2noc([C@@H]3CCNC3)n2)cc1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-18-12-4-2-10(3-5-12)8-13-16-14(19-17-13)11-6-7-15-9-11;/h2-5,11,15H,6-9H2,1H3;1H/t11-;/m1./s1
InChIKeyAACMAJFJVIEILV-RFVHGSKJSA-N
MW295.77 g/mol
LogP2.17
Rot. Bonds4

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

3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120838644) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120838644
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Cc2noc([C@@H]3CCNC3)n2)cc1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-18-12-4-2-10(3-5-12)8-13-16-14(19-17-13)11-6-7-15-9-11;/h2-5,11,15H,6-9H2,1H3;1H/t11-;/m1./s1
InChIKeyAACMAJFJVIEILV-RFVHGSKJSA-N
XLogP2.17
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl formate;3-[(4-methoxyphenyl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 174494902
5-pyrrolidin-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 115080894
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
3-[(3-fluorophenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120893894
5-(azetidin-3-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 79316233
3-(2-methylpropyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 130747832
3-[(3,5-dimethylphenyl)methyl]-5-piperidin-3-yl-1,2,4-oxadiazole
CID 62594260
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
3-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63030798
3-[(3-methylphenyl)methyl]-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911769
[4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174494901

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 120838644) is 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is COc1ccc(Cc2noc([C@@H]3CCNC3)n2)cc1.Cl.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is AACMAJFJVIEILV-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-18-12-4-2-10(3-5-12)8-13-16-14(19-17-13)11-6-7-15-9-11;/h2-5,11,15H,6-9H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120838644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).