tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate

C14H27NO4S — CID 116687561

IUPACtert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C1CCCC(C)(C)C1N
InChIInChI=1S/C14H27NO4S/c1-13(2,3)19-11(16)9-20(17,18)10-7-6-8-14(4,5)12(10)15/h10,12H,6-9,15H2,1-5H3
InChIKeyNKUIOVABDCPZNT-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate

tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate (PubChem CID 116687561) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
PubChem CID116687561
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C1CCCC(C)(C)C1N
InChIInChI=1S/C14H27NO4S/c1-13(2,3)19-11(16)9-20(17,18)10-7-6-8-14(4,5)12(10)15/h10,12H,6-9,15H2,1-5H3
InChIKeyNKUIOVABDCPZNT-UHFFFAOYSA-N
XLogP1.65
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate 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-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate (CID 116687561) is tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)C1CCCC(C)(C)C1N.
What is the InChIKey of tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
The InChIKey is NKUIOVABDCPZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-13(2,3)19-11(16)9-20(17,18)10-7-6-8-14(4,5)12(10)15/h10,12H,6-9,15H2,1-5H3.
What are the key properties of tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate has a molecular weight of 305.44 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 116687561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).