tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate

C13H25N3O4S — CID 136536865

IUPACtert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(S(N)(=O)=O)CC2)C1
InChIInChI=1S/C13H25N3O4S/c1-13(2,3)20-12(17)16-8-10(9-16)15-6-4-11(5-7-15)21(14,18)19/h10-11H,4-9H2,1-3H3,(H2,14,18,19)
InChIKeyBLYMYVCWMGSVDW-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.36
Rot. Bonds2

About tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate

tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate (PubChem CID 136536865) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate
PubChem CID136536865
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Nametert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(S(N)(=O)=O)CC2)C1
InChIInChI=1S/C13H25N3O4S/c1-13(2,3)20-12(17)16-8-10(9-16)15-6-4-11(5-7-15)21(14,18)19/h10-11H,4-9H2,1-3H3,(H2,14,18,19)
InChIKeyBLYMYVCWMGSVDW-UHFFFAOYSA-N
XLogP0.36
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate (CID 136536865) is tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(S(N)(=O)=O)CC2)C1.
What is the InChIKey of tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate?
The InChIKey is BLYMYVCWMGSVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-13(2,3)20-12(17)16-8-10(9-16)15-6-4-11(5-7-15)21(14,18)19/h10-11H,4-9H2,1-3H3,(H2,14,18,19).
What are the key properties of tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-sulfamoylpiperidin-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 136536865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).