tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate

C21H33NO6S — CID 20620877

IUPACtert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(CN)COc1ccc(S(=O)(=O)C2(C(=O)OC(C)(C)C)CCOCC2)cc1
InChIInChI=1S/C21H33NO6S/c1-19(2,3)28-18(23)21(10-12-26-13-11-21)29(24,25)17-8-6-16(7-9-17)27-15-20(4,5)14-22/h6-9H,10-15,22H2,1-5H3
InChIKeyHVXSQFUJUUOHLH-UHFFFAOYSA-N
MW427.56 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate (PubChem CID 20620877) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate
PubChem CID20620877
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Nametert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate
SMILESCC(C)(CN)COc1ccc(S(=O)(=O)C2(C(=O)OC(C)(C)C)CCOCC2)cc1
InChIInChI=1S/C21H33NO6S/c1-19(2,3)28-18(23)21(10-12-26-13-11-21)29(24,25)17-8-6-16(7-9-17)27-15-20(4,5)14-22/h6-9H,10-15,22H2,1-5H3
InChIKeyHVXSQFUJUUOHLH-UHFFFAOYSA-N
XLogP2.71
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate (CID 20620877) is tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate is CC(C)(CN)COc1ccc(S(=O)(=O)C2(C(=O)OC(C)(C)C)CCOCC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is HVXSQFUJUUOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-19(2,3)28-18(23)21(10-12-26-13-11-21)29(24,25)17-8-6-16(7-9-17)27-15-20(4,5)14-22/h6-9H,10-15,22H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 427.56 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 20620877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).