tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

C20H26N2O6S — CID 153326146

IUPACtert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(C#N)cc2)C2(COC(C)(C)O2)C1
InChIInChI=1S/C20H26N2O6S/c1-18(2,3)27-17(23)22-11-16(20(12-22)13-26-19(4,5)28-20)29(24,25)15-8-6-14(10-21)7-9-15/h6-9,16H,11-13H2,1-5H3
InChIKeyNNJCUCQOIBHAOT-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 153326146) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID153326146
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Nametert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(C#N)cc2)C2(COC(C)(C)O2)C1
InChIInChI=1S/C20H26N2O6S/c1-18(2,3)27-17(23)22-11-16(20(12-22)13-26-19(4,5)28-20)29(24,25)15-8-6-14(10-21)7-9-15/h6-9,16H,11-13H2,1-5H3
InChIKeyNNJCUCQOIBHAOT-UHFFFAOYSA-N
XLogP2.47
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 153326146) is tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC(S(=O)(=O)c2ccc(C#N)cc2)C2(COC(C)(C)O2)C1.
What is the InChIKey of tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is NNJCUCQOIBHAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-18(2,3)27-17(23)22-11-16(20(12-22)13-26-19(4,5)28-20)29(24,25)15-8-6-14(10-21)7-9-15/h6-9,16H,11-13H2,1-5H3.
What are the key properties of tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-cyanophenyl)sulfonyl-2,2-dimethyl-1,3-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 153326146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).