tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate

C14H17BrClNO4S — CID 121247963

IUPACtert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(Cl)cc2Br)COS1=O
InChIInChI=1S/C14H17BrClNO4S/c1-14(2,3)21-13(18)17-11(8-20-22(17)19)6-9-4-5-10(16)7-12(9)15/h4-5,7,11H,6,8H2,1-3H3
InChIKeyIXXNPZCIHNYXNT-UHFFFAOYSA-N
MW410.72 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate

tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate (PubChem CID 121247963) has the molecular formula C14H17BrClNO4S and a molecular weight of 410.72 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate
PubChem CID121247963
Molecular FormulaC14H17BrClNO4S
Molecular Weight410.72 g/mol
Exact Mass408.98
IUPAC Nametert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Cc2ccc(Cl)cc2Br)COS1=O
InChIInChI=1S/C14H17BrClNO4S/c1-14(2,3)21-13(18)17-11(8-20-22(17)19)6-9-4-5-10(16)7-12(9)15/h4-5,7,11H,6,8H2,1-3H3
InChIKeyIXXNPZCIHNYXNT-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604290
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599
tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
CID 170603940
tert-butyl (4R)-4-butyl-2-oxooxathiazolidine-3-carboxylate
CID 169102383
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
CID 167386572
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
CID 77293842
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 118261018
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate (CID 121247963) is tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(Cc2ccc(Cl)cc2Br)COS1=O.
What is the InChIKey of tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is IXXNPZCIHNYXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4S/c1-14(2,3)21-13(18)17-11(8-20-22(17)19)6-9-4-5-10(16)7-12(9)15/h4-5,7,11H,6,8H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate?
tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 410.72 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 121247963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).