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

C10H19NO4S — CID 79863132

IUPACmethyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCC(C)(C)C1N
InChIInChI=1S/C10H19NO4S/c1-10(2)5-4-7(9(10)11)16(13,14)6-8(12)15-3/h7,9H,4-6,11H2,1-3H3
InChIKeyXTPMKEQHDMXXME-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.09
Rot. Bonds3

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

methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate (PubChem CID 79863132) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate
PubChem CID79863132
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCC(C)(C)C1N
InChIInChI=1S/C10H19NO4S/c1-10(2)5-4-7(9(10)11)16(13,14)6-8(12)15-3/h7,9H,4-6,11H2,1-3H3
InChIKeyXTPMKEQHDMXXME-UHFFFAOYSA-N
XLogP0.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate?
The IUPAC name of methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate (CID 79863132) is methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate?
The canonical SMILES for methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate is COC(=O)CS(=O)(=O)C1CCC(C)(C)C1N.
What is the InChIKey of methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate?
The InChIKey is XTPMKEQHDMXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2)5-4-7(9(10)11)16(13,14)6-8(12)15-3/h7,9H,4-6,11H2,1-3H3.
What are the key properties of methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate?
methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate has a molecular weight of 249.33 g/mol, XLogP of 0.09, 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-dimethylcyclopentyl)sulfonylacetate is sourced from PubChem (CID 79863132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).