5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

C16H21N3O3 — CID 51934766

IUPAC5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(C)no2)cc1OC
InChIInChI=1S/C16H21N3O3/c1-11-17-16(22-18-11)10-19-8-4-5-13(19)12-6-7-14(20-2)15(9-12)21-3/h6-7,9,13H,4-5,8,10H2,1-3H3/t13-/m0/s1
InChIKeyKAYKQTNBASZCFP-ZDUSSCGKSA-N
MW303.36 g/mol
LogP2.73
Rot. Bonds5

About 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole

5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 51934766) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID51934766
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc(C)no2)cc1OC
InChIInChI=1S/C16H21N3O3/c1-11-17-16(22-18-11)10-19-8-4-5-13(19)12-6-7-14(20-2)15(9-12)21-3/h6-7,9,13H,4-5,8,10H2,1-3H3/t13-/m0/s1
InChIKeyKAYKQTNBASZCFP-ZDUSSCGKSA-N
XLogP2.73
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728136
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
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 92613045
4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51934772
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47053220
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 41037512
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-ethyl-1,3-thiazole
CID 134001184
2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 38082765
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 51934766) is 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is COc1ccc([C@@H]2CCCN2Cc2nc(C)no2)cc1OC.
What is the InChIKey of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is KAYKQTNBASZCFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-17-16(22-18-11)10-19-8-4-5-13(19)12-6-7-14(20-2)15(9-12)21-3/h6-7,9,13H,4-5,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 303.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 51934766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).