4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole

C23H26N2O3 — CID 51934772

IUPAC4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2coc(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C23H26N2O3/c1-16-6-8-17(9-7-16)23-24-19(15-28-23)14-25-12-4-5-20(25)18-10-11-21(26-2)22(13-18)27-3/h6-11,13,15,20H,4-5,12,14H2,1-3H3/t20-/m0/s1
InChIKeySWDVVDABEGFCEY-FQEVSTJZSA-N
MW378.47 g/mol
LogP5.00
Rot. Bonds6

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

4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 51934772) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID51934772
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOc1ccc([C@@H]2CCCN2Cc2coc(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C23H26N2O3/c1-16-6-8-17(9-7-16)23-24-19(15-28-23)14-25-12-4-5-20(25)18-10-11-21(26-2)22(13-18)27-3/h6-11,13,15,20H,4-5,12,14H2,1-3H3/t20-/m0/s1
InChIKeySWDVVDABEGFCEY-FQEVSTJZSA-N
XLogP5.00
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47053220
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 51934766
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-oxazol-4-yl)ethanone
CID 42887096
[(2S)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 79028438
2-(3-fluorophenyl)-4-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 47025429
4-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-ethyl-1,3-thiazole
CID 134001184
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 92613045
2-tert-butyl-4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 38082765
2-(4-fluorophenyl)-4-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 94136515
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]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole (CID 51934772) is 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole is COc1ccc([C@@H]2CCCN2Cc2coc(-c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is SWDVVDABEGFCEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-6-8-17(9-7-16)23-24-19(15-28-23)14-25-12-4-5-20(25)18-10-11-21(26-2)22(13-18)27-3/h6-11,13,15,20H,4-5,12,14H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 378.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 51934772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).