3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate

C23H33NO5Si — CID 56974792

IUPAC3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C23H33NO5Si/c1-22(2,3)29-21(26)24-18(19(20(25)27-6)28-23(24,4)5)17-12-10-16(11-13-17)14-15-30(7,8)9/h10-13,18-19H,1-9H3/t18-,19+/m0/s1
InChIKeyIRCUGIZWMHHZPC-RBUKOAKNSA-N
MW431.61 g/mol
LogP4.50
Rot. Bonds2

About 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 56974792) has the molecular formula C23H33NO5Si and a molecular weight of 431.61 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID56974792
Molecular FormulaC23H33NO5Si
Molecular Weight431.61 g/mol
Exact Mass431.21
IUPAC Name3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C23H33NO5Si/c1-22(2,3)29-21(26)24-18(19(20(25)27-6)28-23(24,4)5)17-12-10-16(11-13-17)14-15-30(7,8)9/h10-13,18-19H,1-9H3/t18-,19+/m0/s1
InChIKeyIRCUGIZWMHHZPC-RBUKOAKNSA-N
XLogP4.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate (CID 56974792) is 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is IRCUGIZWMHHZPC-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H33NO5Si/c1-22(2,3)29-21(26)24-18(19(20(25)27-6)28-23(24,4)5)17-12-10-16(11-13-17)14-15-30(7,8)9/h10-13,18-19H,1-9H3/t18-,19+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 431.61 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 56974792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).