tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

C11H22N2O4S — CID 84811399

IUPACtert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(CCN)C1
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)13-6-7-18(15,16)9(8-13)4-5-12/h9H,4-8,12H2,1-3H3
InChIKeyOWZXRDXNIYGFIJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.37
Rot. Bonds2

About tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 84811399) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID84811399
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nametert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(CCN)C1
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)13-6-7-18(15,16)9(8-13)4-5-12/h9H,4-8,12H2,1-3H3
InChIKeyOWZXRDXNIYGFIJ-UHFFFAOYSA-N
XLogP0.37
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 84811399) is tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(CCN)C1.
What is the InChIKey of tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is OWZXRDXNIYGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,3)17-10(14)13-6-7-18(15,16)9(8-13)4-5-12/h9H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminoethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 84811399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).