trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate

C16H19NO7 — CID 91740550

IUPACtrimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)ON(C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H19NO7/c1-17-16(14(19)22-3,15(20)23-4)11(13(18)21-2)12(24-17)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3/t11-,12+/m1/s1
InChIKeyLUQULPUJJPUYOV-NEPJUHHUSA-N
MW337.33 g/mol
LogP0.48
Rot. Bonds4

About trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate

trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate (PubChem CID 91740550) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate
PubChem CID91740550
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Nametrimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)ON(C)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H19NO7/c1-17-16(14(19)22-3,15(20)23-4)11(13(18)21-2)12(24-17)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3/t11-,12+/m1/s1
InChIKeyLUQULPUJJPUYOV-NEPJUHHUSA-N
XLogP0.48
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate?
The IUPAC name of trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate (CID 91740550) is trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate?
The canonical SMILES for trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)ON(C)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate?
The InChIKey is LUQULPUJJPUYOV-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19NO7/c1-17-16(14(19)22-3,15(20)23-4)11(13(18)21-2)12(24-17)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3/t11-,12+/m1/s1.
What are the key properties of trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate?
trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate has a molecular weight of 337.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (4R,5R)-2-methyl-5-phenyl-1,2-oxazolidine-3,3,4-tricarboxylate is sourced from PubChem (CID 91740550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).