tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate

C13H19NO4S — CID 2801137

IUPACtert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H19NO4S/c1-12(2,3)18-11(15)13(4,5)19(16,17)10-8-6-7-9-14-10/h6-9H,1-5H3
InChIKeyMAOKWWPTIUFWGW-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.98
Rot. Bonds3

About tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate

tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate (PubChem CID 2801137) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate
PubChem CID2801137
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H19NO4S/c1-12(2,3)18-11(15)13(4,5)19(16,17)10-8-6-7-9-14-10/h6-9H,1-5H3
InChIKeyMAOKWWPTIUFWGW-UHFFFAOYSA-N
XLogP1.98
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate?
The IUPAC name of tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate (CID 2801137) is tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate?
The canonical SMILES for tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate is CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccccn1.
What is the InChIKey of tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate?
The InChIKey is MAOKWWPTIUFWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-12(2,3)18-11(15)13(4,5)19(16,17)10-8-6-7-9-14-10/h6-9H,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate?
tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate has a molecular weight of 285.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate is sourced from PubChem (CID 2801137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).