3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C18H24N2O4 — CID 95079360

IUPAC3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCOc1cc(CN2CCC[C@H]2c2cc(C)no2)cc(OC)c1OC
InChIInChI=1S/C18H24N2O4/c1-12-8-15(24-19-12)14-6-5-7-20(14)11-13-9-16(21-2)18(23-4)17(10-13)22-3/h8-10,14H,5-7,11H2,1-4H3/t14-/m0/s1
InChIKeyQGTRWPXXTTUPNM-AWEZNQCLSA-N
MW332.40 g/mol
LogP3.35
Rot. Bonds6

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

3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 95079360) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID95079360
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCOc1cc(CN2CCC[C@H]2c2cc(C)no2)cc(OC)c1OC
InChIInChI=1S/C18H24N2O4/c1-12-8-15(24-19-12)14-6-5-7-20(14)11-13-9-16(21-2)18(23-4)17(10-13)22-3/h8-10,14H,5-7,11H2,1-4H3/t14-/m0/s1
InChIKeyQGTRWPXXTTUPNM-AWEZNQCLSA-N
XLogP3.35
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R)-1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
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5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
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3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
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3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
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3-methyl-5-[(2S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
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5-[(2R)-1-[(3-ethoxy-4-propoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
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5-[1-[(4-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 46952927
5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53009613
4-[[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]benzamide
CID 94026641
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
3-methyl-5-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
CID 92554049

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 95079360) is 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is COc1cc(CN2CCC[C@H]2c2cc(C)no2)cc(OC)c1OC.
What is the InChIKey of 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is QGTRWPXXTTUPNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-8-15(24-19-12)14-6-5-7-20(14)11-13-9-16(21-2)18(23-4)17(10-13)22-3/h8-10,14H,5-7,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 332.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 95079360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).