tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate

C11H19N3O5S — CID 130394777

IUPACtert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2CCOC2S1(=O)=O
InChIInChI=1S/C11H19N3O5S/c1-11(2,3)19-10(15)13-9-12-7-5-6-18-8(7)20(16,17)14(9)4/h7-8H,5-6H2,1-4H3,(H,12,13,15)
InChIKeyYPMPCTBUVMCNPO-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.26
Rot. Bonds

About tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate

tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate (PubChem CID 130394777) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate
PubChem CID130394777
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Nametert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC2CCOC2S1(=O)=O
InChIInChI=1S/C11H19N3O5S/c1-11(2,3)19-10(15)13-9-12-7-5-6-18-8(7)20(16,17)14(9)4/h7-8H,5-6H2,1-4H3,(H,12,13,15)
InChIKeyYPMPCTBUVMCNPO-UHFFFAOYSA-N
XLogP0.26
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate (CID 130394777) is tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate is CN1C(NC(=O)OC(C)(C)C)=NC2CCOC2S1(=O)=O.
What is the InChIKey of tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate?
The InChIKey is YPMPCTBUVMCNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-11(2,3)19-10(15)13-9-12-7-5-6-18-8(7)20(16,17)14(9)4/h7-8H,5-6H2,1-4H3,(H,12,13,15).
What are the key properties of tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate?
tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate has a molecular weight of 305.36 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-1,1-dioxo-4a,5,6,7a-tetrahydrofuro[3,2-e][1,2,4]thiadiazin-3-yl)carbamate is sourced from PubChem (CID 130394777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).