[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C24H26N2O6S — CID 55938730

IUPAC[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)[C@@H]3CC(O)CN3S(=O)(=O)c3ccc(C)c(C)c3)co2)cc1
InChIInChI=1S/C24H26N2O6S/c1-15-4-7-18(8-5-15)23-25-19(13-31-23)14-32-24(28)22-11-20(27)12-26(22)33(29,30)21-9-6-16(2)17(3)10-21/h4-10,13,20,22,27H,11-12,14H2,1-3H3/t20?,22-/m0/s1
InChIKeyRFIQMGKWKRVXLG-IAXKEJLGSA-N
MW470.55 g/mol
LogP3.13
Rot. Bonds6

About [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55938730) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55938730
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)[C@@H]3CC(O)CN3S(=O)(=O)c3ccc(C)c(C)c3)co2)cc1
InChIInChI=1S/C24H26N2O6S/c1-15-4-7-18(8-5-15)23-25-19(13-31-23)14-32-24(28)22-11-20(27)12-26(22)33(29,30)21-9-6-16(2)17(3)10-21/h4-10,13,20,22,27H,11-12,14H2,1-3H3/t20?,22-/m0/s1
InChIKeyRFIQMGKWKRVXLG-IAXKEJLGSA-N
XLogP3.13
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55938730) is [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(-c2nc(COC(=O)[C@@H]3CC(O)CN3S(=O)(=O)c3ccc(C)c(C)c3)co2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RFIQMGKWKRVXLG-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-15-4-7-18(8-5-15)23-25-19(13-31-23)14-32-24(28)22-11-20(27)12-26(22)33(29,30)21-9-6-16(2)17(3)10-21/h4-10,13,20,22,27H,11-12,14H2,1-3H3/t20?,22-/m0/s1.
What are the key properties of [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55938730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).