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

C14H18ClN3O2 — CID 163339408

IUPAC3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccccc1Cc1noc([C@H]2CCCN2)n1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-18-12-7-3-2-5-10(12)9-13-16-14(19-17-13)11-6-4-8-15-11;/h2-3,5,7,11,15H,4,6,8-9H2,1H3;1H/t11-;/m1./s1
InChIKeyQBXHQPJBEATCLM-RFVHGSKJSA-N
MW295.77 g/mol
LogP2.52
Rot. Bonds4

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

3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 163339408) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID163339408
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccccc1Cc1noc([C@H]2CCCN2)n1.Cl
InChIInChI=1S/C14H17N3O2.ClH/c1-18-12-7-3-2-5-10(12)9-13-16-14(19-17-13)11-6-4-8-15-11;/h2-3,5,7,11,15H,4,6,8-9H2,1H3;1H/t11-;/m1./s1
InChIKeyQBXHQPJBEATCLM-RFVHGSKJSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxyphenyl)methyl]-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79372354
(3R,5S)-5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911151
3-(2-methoxyphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93093295
5-piperidin-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 115080825
3-(2-phenoxyethyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43105243
3-(methoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94068988
5-piperidin-2-yl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502676
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 166406173

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (CID 163339408) is 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is COc1ccccc1Cc1noc([C@H]2CCCN2)n1.Cl.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is QBXHQPJBEATCLM-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H17N3O2.ClH/c1-18-12-7-3-2-5-10(12)9-13-16-14(19-17-13)11-6-4-8-15-11;/h2-3,5,7,11,15H,4,6,8-9H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 163339408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).