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

C23H23FN2O3 — CID 45171850

IUPACmethyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCC(c4ccccc4F)C3)c(C)o2)cc1
InChIInChI=1S/C23H23FN2O3/c1-15-21(14-26-12-11-18(13-26)19-5-3-4-6-20(19)24)25-22(29-15)16-7-9-17(10-8-16)23(27)28-2/h3-10,18H,11-14H2,1-2H3
InChIKeyLFWFXJRRQIKWPC-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.57
Rot. Bonds5

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

methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate (PubChem CID 45171850) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
PubChem CID45171850
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Namemethyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCC(c4ccccc4F)C3)c(C)o2)cc1
InChIInChI=1S/C23H23FN2O3/c1-15-21(14-26-12-11-18(13-26)19-5-3-4-6-20(19)24)25-22(29-15)16-7-9-17(10-8-16)23(27)28-2/h3-10,18H,11-14H2,1-2H3
InChIKeyLFWFXJRRQIKWPC-UHFFFAOYSA-N
XLogP4.57
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[4-[[4-(2-fluorophenoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42381184
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ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
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
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methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
CID 26336255
2-(4-fluorophenyl)-4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
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1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 110883667
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480
N-[1-[[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
CID 56743211
[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51426678
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate (CID 45171850) is methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCC(c4ccccc4F)C3)c(C)o2)cc1.
What is the InChIKey of methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
The InChIKey is LFWFXJRRQIKWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-15-21(14-26-12-11-18(13-26)19-5-3-4-6-20(19)24)25-22(29-15)16-7-9-17(10-8-16)23(27)28-2/h3-10,18H,11-14H2,1-2H3.
What are the key properties of methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate?
methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate has a molecular weight of 394.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 45171850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).