methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate

C17H23NO5 — CID 11508040

IUPACmethyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)C(C)C)N=C(c2ccc(OC)cc2)O[C@@H]1C
InChIInChI=1S/C17H23NO5/c1-10(2)14(19)17(16(20)22-5)11(3)23-15(18-17)12-6-8-13(21-4)9-7-12/h6-11,14,19H,1-5H3/t11-,14+,17+/m1/s1
InChIKeyCFMLUIHUOMLCDO-WHCBVINPSA-N
MW321.37 g/mol
LogP1.79
Rot. Bonds5

About methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate

methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 11508040) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate
PubChem CID11508040
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)C(C)C)N=C(c2ccc(OC)cc2)O[C@@H]1C
InChIInChI=1S/C17H23NO5/c1-10(2)14(19)17(16(20)22-5)11(3)23-15(18-17)12-6-8-13(21-4)9-7-12/h6-11,14,19H,1-5H3/t11-,14+,17+/m1/s1
InChIKeyCFMLUIHUOMLCDO-WHCBVINPSA-N
XLogP1.79
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate (CID 11508040) is methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1([C@@H](O)C(C)C)N=C(c2ccc(OC)cc2)O[C@@H]1C.
What is the InChIKey of methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is CFMLUIHUOMLCDO-WHCBVINPSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)14(19)17(16(20)22-5)11(3)23-15(18-17)12-6-8-13(21-4)9-7-12/h6-11,14,19H,1-5H3/t11-,14+,17+/m1/s1.
What are the key properties of methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate?
methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-[(1S)-1-hydroxy-2-methylpropyl]-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11508040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).