3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate

C26H33NO6 — CID 11102496

IUPAC3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H33NO6/c1-7-30-23(28)22-21(27(26(5,6)32-22)24(29)33-25(2,3)4)19-13-15-20(16-14-19)31-17-18-11-9-8-10-12-18/h8-16,21-22H,7,17H2,1-6H3/t21-,22+/m0/s1
InChIKeyVGHPGNKDXWAOLE-FCHUYYIVSA-N
MW455.55 g/mol
LogP5.24
Rot. Bonds6

About 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 11102496) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID11102496
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H33NO6/c1-7-30-23(28)22-21(27(26(5,6)32-22)24(29)33-25(2,3)4)19-13-15-20(16-14-19)31-17-18-11-9-8-10-12-18/h8-16,21-22H,7,17H2,1-6H3/t21-,22+/m0/s1
InChIKeyVGHPGNKDXWAOLE-FCHUYYIVSA-N
XLogP5.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.24
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-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 11102496) is 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is VGHPGNKDXWAOLE-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H33NO6/c1-7-30-23(28)22-21(27(26(5,6)32-22)24(29)33-25(2,3)4)19-13-15-20(16-14-19)31-17-18-11-9-8-10-12-18/h8-16,21-22H,7,17H2,1-6H3/t21-,22+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 455.55 g/mol, XLogP of 5.24, 6 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-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 11102496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).