methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate

C24H26N2O4 — CID 42244942

IUPACmethyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)cc1
InChIInChI=1S/C24H26N2O4/c1-16-20(25-23(30-16)17-10-12-18(13-11-17)24(27)29-3)15-26-14-6-8-21(26)19-7-4-5-9-22(19)28-2/h4-5,7,9-13,21H,6,8,14-15H2,1-3H3/t21-/m0/s1
InChIKeyTZWADMVUCHNZIY-NRFANRHFSA-N
MW406.48 g/mol
LogP4.78
Rot. Bonds6

About methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate

methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate (PubChem CID 42244942) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
PubChem CID42244942
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)cc1
InChIInChI=1S/C24H26N2O4/c1-16-20(25-23(30-16)17-10-12-18(13-11-17)24(27)29-3)15-26-14-6-8-21(26)19-7-4-5-9-22(19)28-2/h4-5,7,9-13,21H,6,8,14-15H2,1-3H3/t21-/m0/s1
InChIKeyTZWADMVUCHNZIY-NRFANRHFSA-N
XLogP4.78
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599
2-(4-methoxy-2,3-dimethylphenyl)-4-[[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 26391215
methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45171850
methyl 4-[4-[[4-(2-fluorophenoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42381184
methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
CID 26336255
methyl 4-[4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955301
methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42286543
4-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-2-thiophen-3-yl-1,3-oxazole;dihydrochloride
CID 120753955
3-[(2R)-1-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135890208
ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
methyl (2S)-1-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 42526423
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 120733766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate (CID 42244942) is methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)cc1.
What is the InChIKey of methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The InChIKey is TZWADMVUCHNZIY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-20(25-23(30-16)17-10-12-18(13-11-17)24(27)29-3)15-26-14-6-8-21(26)19-7-4-5-9-22(19)28-2/h4-5,7,9-13,21H,6,8,14-15H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 42244942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).