tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate

C8H15NO6S — CID 162412812

IUPACtert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)OS1(=O)=O
InChIInChI=1S/C8H15NO6S/c1-8(2,3)14-7(11)9-4-6(5-10)15-16(9,12)13/h6,10H,4-5H2,1-3H3
InChIKeyGMHCQRSWUJCZIC-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.14
Rot. Bonds1

About tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate

tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate (PubChem CID 162412812) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate
PubChem CID162412812
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Nametert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)OS1(=O)=O
InChIInChI=1S/C8H15NO6S/c1-8(2,3)14-7(11)9-4-6(5-10)15-16(9,12)13/h6,10H,4-5H2,1-3H3
InChIKeyGMHCQRSWUJCZIC-UHFFFAOYSA-N
XLogP-0.14
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate (CID 162412812) is tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CC(CO)OS1(=O)=O.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate?
The InChIKey is GMHCQRSWUJCZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-8(2,3)14-7(11)9-4-6(5-10)15-16(9,12)13/h6,10H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate?
tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate has a molecular weight of 253.28 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-2,2-dioxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 162412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).