tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate

C11H19NO6S — CID 164860569

IUPACtert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2OS(=O)(=O)OC2CC1
InChIInChI=1S/C11H19NO6S/c1-11(2,3)16-10(13)12-6-4-8-9(5-7-12)18-19(14,15)17-8/h8-9H,4-7H2,1-3H3
InChIKeyXGTPGFNDBYPADF-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.05
Rot. Bonds

About tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate

tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate (PubChem CID 164860569) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate
PubChem CID164860569
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Nametert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2OS(=O)(=O)OC2CC1
InChIInChI=1S/C11H19NO6S/c1-11(2,3)16-10(13)12-6-4-8-9(5-7-12)18-19(14,15)17-8/h8-9H,4-7H2,1-3H3
InChIKeyXGTPGFNDBYPADF-UHFFFAOYSA-N
XLogP1.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
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tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
CID 130003289
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate (CID 164860569) is tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCC2OS(=O)(=O)OC2CC1.
What is the InChIKey of tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate?
The InChIKey is XGTPGFNDBYPADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-11(2,3)16-10(13)12-6-4-8-9(5-7-12)18-19(14,15)17-8/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate?
tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 164860569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).