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

C17H22N2O4 — CID 154794045

IUPAC3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCOc1cc(OC)c(OC)cc1CN1CCC[C@H]1c1ccon1
InChIInChI=1S/C17H22N2O4/c1-20-15-10-17(22-3)16(21-2)9-12(15)11-19-7-4-5-14(19)13-6-8-23-18-13/h6,8-10,14H,4-5,7,11H2,1-3H3/t14-/m0/s1
InChIKeyZNCSIXFBTHDNGF-AWEZNQCLSA-N
MW318.37 g/mol
LogP3.04
Rot. Bonds6

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

3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 154794045) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID154794045
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCOc1cc(OC)c(OC)cc1CN1CCC[C@H]1c1ccon1
InChIInChI=1S/C17H22N2O4/c1-20-15-10-17(22-3)16(21-2)9-12(15)11-19-7-4-5-14(19)13-6-8-23-18-13/h6,8-10,14H,4-5,7,11H2,1-3H3/t14-/m0/s1
InChIKeyZNCSIXFBTHDNGF-AWEZNQCLSA-N
XLogP3.04
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-2-yl]-1,2-oxazole
CID 167820392
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393
(2S)-2-(3-methylthiophen-2-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]azepane
CID 92878105
3-[(2S)-1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-propyl-1,2-oxazole
CID 92732280
3-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,2-oxazole
CID 92732537
3-ethyl-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 53096277
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 51934766
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180
4-methoxy-3-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]aniline
CID 43575610
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056275
6-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylpyrazin-2-amine
CID 124951209

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 154794045) is 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is COc1cc(OC)c(OC)cc1CN1CCC[C@H]1c1ccon1.
What is the InChIKey of 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is ZNCSIXFBTHDNGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-20-15-10-17(22-3)16(21-2)9-12(15)11-19-7-4-5-14(19)13-6-8-23-18-13/h6,8-10,14H,4-5,7,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 318.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 154794045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).