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

C18H25N3O3 — CID 51728136

IUPAC5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc([C@H]2CCCN2Cc2nc(C(C)C)no2)cc1OC
InChIInChI=1S/C18H25N3O3/c1-12(2)18-19-17(24-20-18)11-21-9-5-6-14(21)13-7-8-15(22-3)16(10-13)23-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3/t14-/m1/s1
InChIKeyQRSFOEPWWUITEQ-CQSZACIVSA-N
MW331.42 g/mol
LogP3.55
Rot. Bonds6

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

5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 51728136) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID51728136
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc([C@H]2CCCN2Cc2nc(C(C)C)no2)cc1OC
InChIInChI=1S/C18H25N3O3/c1-12(2)18-19-17(24-20-18)11-21-9-5-6-14(21)13-7-8-15(22-3)16(10-13)23-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3/t14-/m1/s1
InChIKeyQRSFOEPWWUITEQ-CQSZACIVSA-N
XLogP3.55
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.55
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-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 51934766
5-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51075931
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-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 55828808
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 92613045
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-ethyl-1,3-thiazole
CID 134001184
5-cyclopropyl-3-[(2R)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95780252
2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 38082765
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 51728136) is 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is COc1ccc([C@H]2CCCN2Cc2nc(C(C)C)no2)cc1OC.
What is the InChIKey of 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QRSFOEPWWUITEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)18-19-17(24-20-18)11-21-9-5-6-14(21)13-7-8-15(22-3)16(10-13)23-4/h7-8,10,12,14H,5-6,9,11H2,1-4H3/t14-/m1/s1.
What are the key properties of 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 331.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 51728136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).