tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate

C13H23NO6S — CID 125496348

IUPACtert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1CO[S@](=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6S/c1-12(2,3)19-10(15)7-9-8-18-21(17)14(9)11(16)20-13(4,5)6/h9H,7-8H2,1-6H3/t9-,21-/m0/s1
InChIKeyZCWOECFUNZSMJD-FPVGNUTFSA-N
MW321.40 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate

tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate (PubChem CID 125496348) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
PubChem CID125496348
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Nametert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1CO[S@](=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6S/c1-12(2,3)19-10(15)7-9-8-18-21(17)14(9)11(16)20-13(4,5)6/h9H,7-8H2,1-6H3/t9-,21-/m0/s1
InChIKeyZCWOECFUNZSMJD-FPVGNUTFSA-N
XLogP1.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate (CID 125496348) is tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)C[C@H]1CO[S@](=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is ZCWOECFUNZSMJD-FPVGNUTFSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-12(2,3)19-10(15)7-9-8-18-21(17)14(9)11(16)20-13(4,5)6/h9H,7-8H2,1-6H3/t9-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate?
tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 125496348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).