tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate

C20H32FNO3Sn — CID 58631121

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc([Sn](C)(C)C)cc2)OC1(C)C
InChIInChI=1S/C17H23FNO3.3CH3.Sn/c1-16(2,3)22-15(20)19-13(11-18)14(21-17(19,4)5)12-9-7-6-8-10-12;;;;/h7-10,13-14H,11H2,1-5H3;3*1H3;/t13-,14-;;;;/m1..../s1
InChIKeyDSHJGHYVXKCNLK-TUMOJDIESA-N
MW472.19 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58631121) has the molecular formula C20H32FNO3Sn and a molecular weight of 472.19 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate
PubChem CID58631121
Molecular FormulaC20H32FNO3Sn
Molecular Weight472.19 g/mol
Exact Mass473.14
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc([Sn](C)(C)C)cc2)OC1(C)C
InChIInChI=1S/C17H23FNO3.3CH3.Sn/c1-16(2,3)22-15(20)19-13(11-18)14(21-17(19,4)5)12-9-7-6-8-10-12;;;;/h7-10,13-14H,11H2,1-5H3;3*1H3;/t13-,14-;;;;/m1..../s1
InChIKeyDSHJGHYVXKCNLK-TUMOJDIESA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.19
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate (CID 58631121) is tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc([Sn](C)(C)C)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is DSHJGHYVXKCNLK-TUMOJDIESA-N. The full InChI is InChI=1S/C17H23FNO3.3CH3.Sn/c1-16(2,3)22-15(20)19-13(11-18)14(21-17(19,4)5)12-9-7-6-8-10-12;;;;/h7-10,13-14H,11H2,1-5H3;3*1H3;/t13-,14-;;;;/m1..../s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 472.19 g/mol, XLogP of 4.61, 3 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-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58631121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).