methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate

C22H24N4O3 — CID 99966518

IUPACmethyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
SMILESCCc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C(=O)OC)c3)nn2)cc1
InChIInChI=1S/C22H24N4O3/c1-3-16-7-9-19(10-8-16)26-11-12-29-21(26)20-15-25(24-23-20)14-17-5-4-6-18(13-17)22(27)28-2/h4-10,13,15,21H,3,11-12,14H2,1-2H3/t21-/m0/s1
InChIKeyLTYFYQBOBXOLHL-NRFANRHFSA-N
MW392.46 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate

methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate (PubChem CID 99966518) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
PubChem CID99966518
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
SMILESCCc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C(=O)OC)c3)nn2)cc1
InChIInChI=1S/C22H24N4O3/c1-3-16-7-9-19(10-8-16)26-11-12-29-21(26)20-15-25(24-23-20)14-17-5-4-6-18(13-17)22(27)28-2/h4-10,13,15,21H,3,11-12,14H2,1-2H3/t21-/m0/s1
InChIKeyLTYFYQBOBXOLHL-NRFANRHFSA-N
XLogP3.21
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563
methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966275
methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
CID 132654626
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 99966524
3-(4-ethylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132661621
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 99966479
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 99966382
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132658698
(2R)-2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 99966142

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate (CID 99966518) is methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate is CCc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C(=O)OC)c3)nn2)cc1.
What is the InChIKey of methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
The InChIKey is LTYFYQBOBXOLHL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-16-7-9-19(10-8-16)26-11-12-29-21(26)20-15-25(24-23-20)14-17-5-4-6-18(13-17)22(27)28-2/h4-10,13,15,21H,3,11-12,14H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 99966518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).