tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate

C22H32FNO3Si — CID 58631179

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#C[Si](C)(C)C)cc2)OC1(C)C
InChIInChI=1S/C22H32FNO3Si/c1-21(2,3)27-20(25)24-18(15-23)19(26-22(24,4)5)17-11-9-16(10-12-17)13-14-28(6,7)8/h9-12,18-19H,15H2,1-8H3/t18-,19-/m1/s1
InChIKeyNPRCBYUUOBTBRE-RTBURBONSA-N
MW405.59 g/mol
LogP5.30
Rot. Bonds2

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

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58631179) has the molecular formula C22H32FNO3Si and a molecular weight of 405.59 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate
PubChem CID58631179
Molecular FormulaC22H32FNO3Si
Molecular Weight405.59 g/mol
Exact Mass405.21
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#C[Si](C)(C)C)cc2)OC1(C)C
InChIInChI=1S/C22H32FNO3Si/c1-21(2,3)27-20(25)24-18(15-23)19(26-22(24,4)5)17-11-9-16(10-12-17)13-14-28(6,7)8/h9-12,18-19H,15H2,1-8H3/t18-,19-/m1/s1
InChIKeyNPRCBYUUOBTBRE-RTBURBONSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate (CID 58631179) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C#C[Si](C)(C)C)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is NPRCBYUUOBTBRE-RTBURBONSA-N. The full InChI is InChI=1S/C22H32FNO3Si/c1-21(2,3)27-20(25)24-18(15-23)19(26-22(24,4)5)17-11-9-16(10-12-17)13-14-28(6,7)8/h9-12,18-19H,15H2,1-8H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 405.59 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).