methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride

C14H16ClN3O3 — CID 120841376

IUPACmethyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2noc([C@H]3CCNC3)n2)cc1.Cl
InChIInChI=1S/C14H15N3O3.ClH/c1-19-14(18)10-4-2-9(3-5-10)12-16-13(20-17-12)11-6-7-15-8-11;/h2-5,11,15H,6-8H2,1H3;1H/t11-;/m0./s1
InChIKeyLLQFTSXBIMPULV-MERQFXBCSA-N
MW309.75 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride

methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride (PubChem CID 120841376) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
PubChem CID120841376
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namemethyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2noc([C@H]3CCNC3)n2)cc1.Cl
InChIInChI=1S/C14H15N3O3.ClH/c1-19-14(18)10-4-2-9(3-5-10)12-16-13(20-17-12)11-6-7-15-8-11;/h2-5,11,15H,6-8H2,1H3;1H/t11-;/m0./s1
InChIKeyLLQFTSXBIMPULV-MERQFXBCSA-N
XLogP2.02
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
N-butyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154660711
methyl 4-[5-(6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride
CID 120841404
3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
N-octyl-4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 154661041
3-(6-methoxy-3-pyridinyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840977
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
methyl 4-[5-(5-azaspiro[2.4]heptan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841379
N-methyl-5-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 155022146
3-(4-methylphenyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 29039427
3-(4-piperidin-1-ylphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841552

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride (CID 120841376) is methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2noc([C@H]3CCNC3)n2)cc1.Cl.
What is the InChIKey of methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
The InChIKey is LLQFTSXBIMPULV-MERQFXBCSA-N. The full InChI is InChI=1S/C14H15N3O3.ClH/c1-19-14(18)10-4-2-9(3-5-10)12-16-13(20-17-12)11-6-7-15-8-11;/h2-5,11,15H,6-8H2,1H3;1H/t11-;/m0./s1.
What are the key properties of methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride?
methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride has a molecular weight of 309.75 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzoate;hydrochloride is sourced from PubChem (CID 120841376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).