methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C13H15NO4 — CID 11265168

IUPACmethyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccc(OC)cc2)O[C@@H]1C
InChIInChI=1S/C13H15NO4/c1-8-11(13(15)17-3)14-12(18-8)9-4-6-10(16-2)7-5-9/h4-8,11H,1-3H3/t8-,11+/m1/s1
InChIKeyGAHQXDNLZDVSMK-KCJUWKMLSA-N
MW249.27 g/mol
LogP1.40
Rot. Bonds3

About methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11265168) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11265168
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccc(OC)cc2)O[C@@H]1C
InChIInChI=1S/C13H15NO4/c1-8-11(13(15)17-3)14-12(18-8)9-4-6-10(16-2)7-5-9/h4-8,11H,1-3H3/t8-,11+/m1/s1
InChIKeyGAHQXDNLZDVSMK-KCJUWKMLSA-N
XLogP1.40
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11265168) is methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccc(OC)cc2)O[C@@H]1C.
What is the InChIKey of methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is GAHQXDNLZDVSMK-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-11(13(15)17-3)14-12(18-8)9-4-6-10(16-2)7-5-9/h4-8,11H,1-3H3/t8-,11+/m1/s1.
What are the key properties of methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11265168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).