tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate

C14H27NO4S — CID 116687659

IUPACtert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C1CCCCCCC1N
InChIInChI=1S/C14H27NO4S/c1-14(2,3)19-13(16)10-20(17,18)12-9-7-5-4-6-8-11(12)15/h11-12H,4-10,15H2,1-3H3
InChIKeyMNHJPFIPAVATRO-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.79
Rot. Bonds3

About tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate

tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate (PubChem CID 116687659) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
PubChem CID116687659
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C1CCCCCCC1N
InChIInChI=1S/C14H27NO4S/c1-14(2,3)19-13(16)10-20(17,18)12-9-7-5-4-6-8-11(12)15/h11-12H,4-10,15H2,1-3H3
InChIKeyMNHJPFIPAVATRO-UHFFFAOYSA-N
XLogP1.79
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 116687561
tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate
CID 116687573
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
ethyl 2-(2-aminocyclopentyl)sulfonylacetate
CID 64676176
tert-butyl 2-[2-(ethylamino)cyclohexyl]sulfonylacetate
CID 116687629
tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate
CID 116688154
methyl 3-(2-aminocycloheptyl)sulfonylpropanoate
CID 64676542
ethyl 2-[2-(aminomethyl)cyclohexyl]sulfonylacetate
CID 64696599
tert-butyl 3-cyclohexylsulfonylpropanoate
CID 116662463
2-(3-methoxypropylsulfonyl)cyclooctan-1-amine
CID 64673487
2-propylsulfonylcyclohexan-1-amine
CID 64645702
tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
CID 116688138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate (CID 116687659) is tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)C1CCCCCCC1N.
What is the InChIKey of tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate?
The InChIKey is MNHJPFIPAVATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-14(2,3)19-13(16)10-20(17,18)12-9-7-5-4-6-8-11(12)15/h11-12H,4-10,15H2,1-3H3.
What are the key properties of tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate?
tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate has a molecular weight of 305.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate is sourced from PubChem (CID 116687659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).