tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate

C15H29NO4S — CID 116687573

IUPACtert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate
SMILESCCNC1CCCCCC1S(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4S/c1-5-16-12-9-7-6-8-10-13(12)21(18,19)11-14(17)20-15(2,3)4/h12-13,16H,5-11H2,1-4H3
InChIKeyKRLIOODIYOTGKN-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate

tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate (PubChem CID 116687573) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate
PubChem CID116687573
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate
SMILESCCNC1CCCCCC1S(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4S/c1-5-16-12-9-7-6-8-10-13(12)21(18,19)11-14(17)20-15(2,3)4/h12-13,16H,5-11H2,1-4H3
InChIKeyKRLIOODIYOTGKN-UHFFFAOYSA-N
XLogP2.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate (CID 116687573) is tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate is CCNC1CCCCCC1S(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate?
The InChIKey is KRLIOODIYOTGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-5-16-12-9-7-6-8-10-13(12)21(18,19)11-14(17)20-15(2,3)4/h12-13,16H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate?
tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate has a molecular weight of 319.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate is sourced from PubChem (CID 116687573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).