methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate

C11H21NO4S — CID 79847225

IUPACmethyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCCC(C)(C)C1N
InChIInChI=1S/C11H21NO4S/c1-11(2)6-4-5-8(10(11)12)17(14,15)7-9(13)16-3/h8,10H,4-7,12H2,1-3H3
InChIKeyZFCWZEFVTSYYHR-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.48
Rot. Bonds3

About methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate

methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate (PubChem CID 79847225) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
PubChem CID79847225
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCCC(C)(C)C1N
InChIInChI=1S/C11H21NO4S/c1-11(2)6-4-5-8(10(11)12)17(14,15)7-9(13)16-3/h8,10H,4-7,12H2,1-3H3
InChIKeyZFCWZEFVTSYYHR-UHFFFAOYSA-N
XLogP0.48
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate
CID 79863132
methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
CID 79848100
tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 116687561
2-(2-amino-3,3-dimethylcyclohexyl)sulfonyl-N-methylacetamide
CID 114232047
6-(2-methoxyethylsulfonyl)-2,2-dimethylcyclohexan-1-amine
CID 79848180
2,2-dimethyl-6-methylsulfonylcyclohexan-1-amine
CID 79847216
methyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
CID 64674378
methyl 2-(3-aminocyclopentyl)sulfonylacetate
CID 64722434
5-(2-methoxyethylsulfonyl)-2,2-dimethylcyclopentan-1-amine
CID 79862204
ethyl 2-(2-aminocyclopentyl)sulfonylacetate
CID 64676176
6-(3-methoxyphenyl)sulfonyl-2,2-dimethylcyclohexan-1-amine
CID 79848176
methyl 3-(2-aminocycloheptyl)sulfonylpropanoate
CID 64676542

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
The IUPAC name of methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate (CID 79847225) is methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
The canonical SMILES for methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate is COC(=O)CS(=O)(=O)C1CCCC(C)(C)C1N.
What is the InChIKey of methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
The InChIKey is ZFCWZEFVTSYYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-11(2)6-4-5-8(10(11)12)17(14,15)7-9(13)16-3/h8,10H,4-7,12H2,1-3H3.
What are the key properties of methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate?
methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate has a molecular weight of 263.36 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 79847225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).