methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate

C21H22N4O3 — CID 99966275

IUPACmethyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc([C@H]3OCCN3c3cccc(C)c3)nn2)c1
InChIInChI=1S/C21H22N4O3/c1-15-5-3-8-18(11-15)25-9-10-28-20(25)19-14-24(23-22-19)13-16-6-4-7-17(12-16)21(26)27-2/h3-8,11-12,14,20H,9-10,13H2,1-2H3/t20-/m1/s1
InChIKeyMZQFMGWYSDFOKR-HXUWFJFHSA-N
MW378.43 g/mol
LogP2.96
Rot. Bonds5

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

methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate (PubChem CID 99966275) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
PubChem CID99966275
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc([C@H]3OCCN3c3cccc(C)c3)nn2)c1
InChIInChI=1S/C21H22N4O3/c1-15-5-3-8-18(11-15)25-9-10-28-20(25)19-14-24(23-22-19)13-16-6-4-7-17(12-16)21(26)27-2/h3-8,11-12,14,20H,9-10,13H2,1-2H3/t20-/m1/s1
InChIKeyMZQFMGWYSDFOKR-HXUWFJFHSA-N
XLogP2.96
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[4-[(2S)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966518
methyl 3-[[4-[(2R)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate
CID 99966563
methyl 4-[[4-(3-phenyl-1,3-oxazolidin-2-yl)triazol-1-yl]methyl]benzoate
CID 132654626
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-(3-methylphenyl)-1,3-oxazolidine
CID 132651856
(2R)-2-[1-[(3-chlorophenyl)methyl]triazol-4-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 99966382
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
3-(4-methylphenyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 132651702
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 99966479
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
(2R)-3-[(4-methoxyphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966702
3-(4-methylphenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-oxazolidine
CID 132658698
(2S)-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-(4-ethylphenyl)-1,3-oxazolidine
CID 99966524

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate (CID 99966275) is methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc([C@H]3OCCN3c3cccc(C)c3)nn2)c1.
What is the InChIKey of methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
The InChIKey is MZQFMGWYSDFOKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-5-3-8-18(11-15)25-9-10-28-20(25)19-14-24(23-22-19)13-16-6-4-7-17(12-16)21(26)27-2/h3-8,11-12,14,20H,9-10,13H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate?
methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2R)-3-(3-methylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzoate is sourced from PubChem (CID 99966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).