methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

C20H19NO7 — CID 134943835

IUPACmethyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)Oc1ccc([C@]2(C)C(=O)O[C@H](c3ccccc3)N2C(=O)OC)cc1
InChIInChI=1S/C20H19NO7/c1-20(14-9-11-15(12-10-14)27-19(24)26-3)17(22)28-16(21(20)18(23)25-2)13-7-5-4-6-8-13/h4-12,16H,1-3H3/t16-,20-/m1/s1
InChIKeyXKSNTLLIARSXGY-OXQOHEQNSA-N
MW385.37 g/mol
LogP3.37
Rot. Bonds3

About methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134943835) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID134943835
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Namemethyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)Oc1ccc([C@]2(C)C(=O)O[C@H](c3ccccc3)N2C(=O)OC)cc1
InChIInChI=1S/C20H19NO7/c1-20(14-9-11-15(12-10-14)27-19(24)26-3)17(22)28-16(21(20)18(23)25-2)13-7-5-4-6-8-13/h4-12,16H,1-3H3/t16-,20-/m1/s1
InChIKeyXKSNTLLIARSXGY-OXQOHEQNSA-N
XLogP3.37
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (CID 134943835) is methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is COC(=O)Oc1ccc([C@]2(C)C(=O)O[C@H](c3ccccc3)N2C(=O)OC)cc1.
What is the InChIKey of methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XKSNTLLIARSXGY-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H19NO7/c1-20(14-9-11-15(12-10-14)27-19(24)26-3)17(22)28-16(21(20)18(23)25-2)13-7-5-4-6-8-13/h4-12,16H,1-3H3/t16-,20-/m1/s1.
What are the key properties of methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-(4-methoxycarbonyloxyphenyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134943835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).