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

C13H25NO4S — CID 64674981

IUPACethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1CC(C(C)C)CCC1N
InChIInChI=1S/C13H25NO4S/c1-4-18-13(15)8-19(16,17)12-7-10(9(2)3)5-6-11(12)14/h9-12H,4-8,14H2,1-3H3
InChIKeySHYFXRSFIJIIDP-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.12
Rot. Bonds5

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

ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate (PubChem CID 64674981) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
PubChem CID64674981
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1CC(C(C)C)CCC1N
InChIInChI=1S/C13H25NO4S/c1-4-18-13(15)8-19(16,17)12-7-10(9(2)3)5-6-11(12)14/h9-12H,4-8,14H2,1-3H3
InChIKeySHYFXRSFIJIIDP-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
The IUPAC name of ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate (CID 64674981) is ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate is CCOC(=O)CS(=O)(=O)C1CC(C(C)C)CCC1N.
What is the InChIKey of ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
The InChIKey is SHYFXRSFIJIIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-18-13(15)8-19(16,17)12-7-10(9(2)3)5-6-11(12)14/h9-12H,4-8,14H2,1-3H3.
What are the key properties of ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate?
ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate has a molecular weight of 291.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 64674981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).