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

C23H27NO6 — CID 10319548

IUPAC3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(26)24-18(15-9-7-6-8-10-15)19(21(25)28-5)29-20(24)16-11-13-17(27-4)14-12-16/h6-14,18-20H,1-5H3/t18-,19+,20+/m0/s1
InChIKeyKPGOCVKHOGAOJE-XUVXKRRUSA-N
MW413.47 g/mol
LogP4.24
Rot. Bonds4

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

3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 10319548) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID10319548
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(26)24-18(15-9-7-6-8-10-15)19(21(25)28-5)29-20(24)16-11-13-17(27-4)14-12-16/h6-14,18-20H,1-5H3/t18-,19+,20+/m0/s1
InChIKeyKPGOCVKHOGAOJE-XUVXKRRUSA-N
XLogP4.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 10319548) is 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is KPGOCVKHOGAOJE-XUVXKRRUSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(26)24-18(15-9-7-6-8-10-15)19(21(25)28-5)29-20(24)16-11-13-17(27-4)14-12-16/h6-14,18-20H,1-5H3/t18-,19+,20+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 10319548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).