tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate

C13H16BrNO4S — CID 167386572

IUPACtert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2cccc(Br)c2)COS1=O
InChIInChI=1S/C13H16BrNO4S/c1-13(2,3)19-12(16)15-11(8-18-20(15)17)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3/t11-,20?/m0/s1
InChIKeySMTHMLQDAWRADW-ZOZMEPSFSA-N
MW362.25 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate

tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate (PubChem CID 167386572) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
PubChem CID167386572
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Nametert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2cccc(Br)c2)COS1=O
InChIInChI=1S/C13H16BrNO4S/c1-13(2,3)19-12(16)15-11(8-18-20(15)17)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3/t11-,20?/m0/s1
InChIKeySMTHMLQDAWRADW-ZOZMEPSFSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate
CID 121247963
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221
tert-butyl 2-[(2S)-2-(3-bromophenyl)-5-oxomorpholin-4-yl]acetate
CID 129373502
tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
CID 170603940
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 3-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68647261

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate (CID 167386572) is tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2cccc(Br)c2)COS1=O.
What is the InChIKey of tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is SMTHMLQDAWRADW-ZOZMEPSFSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-13(2,3)19-12(16)15-11(8-18-20(15)17)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3/t11-,20?/m0/s1.
What are the key properties of tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate?
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 362.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 167386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).