methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate

C12H23NO4S — CID 64674771

IUPACmethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CC(C(C)C)CCC1N
InChIInChI=1S/C12H23NO4S/c1-8(2)9-4-5-10(13)11(6-9)18(15,16)7-12(14)17-3/h8-11H,4-7,13H2,1-3H3
InChIKeyNWLHQQZTKHRWAD-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate

methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate (PubChem CID 64674771) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
PubChem CID64674771
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CC(C(C)C)CCC1N
InChIInChI=1S/C12H23NO4S/c1-8(2)9-4-5-10(13)11(6-9)18(15,16)7-12(14)17-3/h8-11H,4-7,13H2,1-3H3
InChIKeyNWLHQQZTKHRWAD-UHFFFAOYSA-N
XLogP0.73
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-amino-5-propan-2-ylcyclohexyl)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 methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
The IUPAC name of methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate (CID 64674771) is methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
The canonical SMILES for methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate is COC(=O)CS(=O)(=O)C1CC(C(C)C)CCC1N.
What is the InChIKey of methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
The InChIKey is NWLHQQZTKHRWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-8(2)9-4-5-10(13)11(6-9)18(15,16)7-12(14)17-3/h8-11H,4-7,13H2,1-3H3.
What are the key properties of methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate has a molecular weight of 277.39 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 64674771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).