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

C19H25NO7 — CID 134997264

IUPAC2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C19H25NO7/c1-19(2,3)26-18(23)20-16(12-9-7-6-8-10-12)15(17(22)25-5)13(27-20)11-14(21)24-4/h6-10,13,15-16H,11H2,1-5H3/t13-,15-,16+/m0/s1
InChIKeyZOVXXCLQGMTNLX-CWRNSKLLSA-N
MW379.41 g/mol
LogP2.63
Rot. Bonds4

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

2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134997264) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134997264
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate
SMILESCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C19H25NO7/c1-19(2,3)26-18(23)20-16(12-9-7-6-8-10-12)15(17(22)25-5)13(27-20)11-14(21)24-4/h6-10,13,15-16H,11H2,1-5H3/t13-,15-,16+/m0/s1
InChIKeyZOVXXCLQGMTNLX-CWRNSKLLSA-N
XLogP2.63
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate (CID 134997264) is 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate is COC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is ZOVXXCLQGMTNLX-CWRNSKLLSA-N. The full InChI is InChI=1S/C19H25NO7/c1-19(2,3)26-18(23)20-16(12-9-7-6-8-10-12)15(17(22)25-5)13(27-20)11-14(21)24-4/h6-10,13,15-16H,11H2,1-5H3/t13-,15-,16+/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (3S,4R,5S)-5-(2-methoxy-2-oxoethyl)-3-phenyl-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134997264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).