tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate

C15H17F2NO5S — CID 164755142

IUPACtert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate
SMILESCC(C)(C)OC(=O)N1S(=O)OC[C@]12CCOc1cc(F)cc(F)c12
InChIInChI=1S/C15H17F2NO5S/c1-14(2,3)23-13(19)18-15(8-22-24(18)20)4-5-21-11-7-9(16)6-10(17)12(11)15/h6-7H,4-5,8H2,1-3H3/t15-,24?/m0/s1
InChIKeyNOGHLAPIXPTMAZ-FZADBTJQSA-N
MW361.37 g/mol
LogP2.79
Rot. Bonds

About tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate

tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate (PubChem CID 164755142) has the molecular formula C15H17F2NO5S and a molecular weight of 361.37 g/mol. Its IUPAC name is tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate
PubChem CID164755142
Molecular FormulaC15H17F2NO5S
Molecular Weight361.37 g/mol
Exact Mass361.08
IUPAC Nametert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate
SMILESCC(C)(C)OC(=O)N1S(=O)OC[C@]12CCOc1cc(F)cc(F)c12
InChIInChI=1S/C15H17F2NO5S/c1-14(2,3)23-13(19)18-15(8-22-24(18)20)4-5-21-11-7-9(16)6-10(17)12(11)15/h6-7H,4-5,8H2,1-3H3/t15-,24?/m0/s1
InChIKeyNOGHLAPIXPTMAZ-FZADBTJQSA-N
XLogP2.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate?
The IUPAC name of tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate (CID 164755142) is tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate.
What is the SMILES notation for tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate?
The canonical SMILES for tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate is CC(C)(C)OC(=O)N1S(=O)OC[C@]12CCOc1cc(F)cc(F)c12.
What is the InChIKey of tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate?
The InChIKey is NOGHLAPIXPTMAZ-FZADBTJQSA-N. The full InChI is InChI=1S/C15H17F2NO5S/c1-14(2,3)23-13(19)18-15(8-22-24(18)20)4-5-21-11-7-9(16)6-10(17)12(11)15/h6-7H,4-5,8H2,1-3H3/t15-,24?/m0/s1.
What are the key properties of tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate?
tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate has a molecular weight of 361.37 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5,7-difluoro-2'-oxospiro[2,3-dihydrochromene-4,4'-oxathiazolidine]-3'-carboxylate is sourced from PubChem (CID 164755142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).