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

C22H23N3O4 — CID 26319599

IUPACmethyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCC[C@H]3c3ccccc3OC)n2)cc1
InChIInChI=1S/C22H23N3O4/c1-27-19-8-4-3-6-17(19)18-7-5-13-25(18)14-20-23-21(24-29-20)15-9-11-16(12-10-15)22(26)28-2/h3-4,6,8-12,18H,5,7,13-14H2,1-2H3/t18-/m0/s1
InChIKeyUFOREDMRUQXYKP-SFHVURJKSA-N
MW393.44 g/mol
LogP3.87
Rot. Bonds6

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

methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 26319599) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID26319599
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCC[C@H]3c3ccccc3OC)n2)cc1
InChIInChI=1S/C22H23N3O4/c1-27-19-8-4-3-6-17(19)18-7-5-13-25(18)14-20-23-21(24-29-20)15-9-11-16(12-10-15)22(26)28-2/h3-4,6,8-12,18H,5,7,13-14H2,1-2H3/t18-/m0/s1
InChIKeyUFOREDMRUQXYKP-SFHVURJKSA-N
XLogP3.87
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42244942
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
ethyl (2S)-1-[[3-(4-methoxycarbonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylate
CID 42395418
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
methyl 4-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133135115
methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 164628809
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 120754223
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 26319599) is methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN3CCC[C@H]3c3ccccc3OC)n2)cc1.
What is the InChIKey of methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UFOREDMRUQXYKP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-27-19-8-4-3-6-17(19)18-7-5-13-25(18)14-20-23-21(24-29-20)15-9-11-16(12-10-15)22(26)28-2/h3-4,6,8-12,18H,5,7,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 26319599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).