3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate

C16H19NO6 — CID 102207772

IUPAC3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO6/c1-16(2,3)23-15(20)17-11(13(18)21-4)12(22-14(17)19)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3/t11-,12-/m1/s1
InChIKeyNODDUUFEODDULC-VXGBXAGGSA-N
MW321.33 g/mol
LogP2.66
Rot. Bonds2

About 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 102207772) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID102207772
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO6/c1-16(2,3)23-15(20)17-11(13(18)21-4)12(22-14(17)19)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3/t11-,12-/m1/s1
InChIKeyNODDUUFEODDULC-VXGBXAGGSA-N
XLogP2.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 23121838
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate (CID 102207772) is 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is NODDUUFEODDULC-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H19NO6/c1-16(2,3)23-15(20)17-11(13(18)21-4)12(22-14(17)19)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3/t11-,12-/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 321.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 102207772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).