tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

C24H37NO5S — CID 76683707

IUPACtert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCOc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C24H37NO5S/c1-23(2,3)30-22(26)25-16-14-24(15-17-25)12-9-19(10-13-24)11-18-29-20-5-7-21(8-6-20)31(4,27)28/h5-8,19H,9-18H2,1-4H3
InChIKeyJDNAJPUWEMIQHW-UHFFFAOYSA-N
MW451.63 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 76683707) has the molecular formula C24H37NO5S and a molecular weight of 451.63 g/mol. Its IUPAC name is tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID76683707
Molecular FormulaC24H37NO5S
Molecular Weight451.63 g/mol
Exact Mass451.24
IUPAC Nametert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(CCOc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C24H37NO5S/c1-23(2,3)30-22(26)25-16-14-24(15-17-25)12-9-19(10-13-24)11-18-29-20-5-7-21(8-6-20)31(4,27)28/h5-8,19H,9-18H2,1-4H3
InChIKeyJDNAJPUWEMIQHW-UHFFFAOYSA-N
XLogP5.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)piperidin-1-yl)piperidine-1-carboxylate
CID 9827782
Butyl 4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)piperidin-1-yl)piperidine-1-carboxylate
CID 44311784
Propyl 4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)piperidin-1-yl)piperidine-1-carboxylate
CID 44311785
Isobutyl 4-(4-(1-(4-(4-methoxyphenylsulfonyl)phenyl)vinyl)piperidin-1-yl)piperidine-1-carboxylate
CID 44312007
Tert-butyl 4-[3-(3-fluoro-4-methanesulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 16733804
Tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 53492467
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 53492528
Tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59234074
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 68229751
(4-Methylsulfonylphenyl) 4-[hydroxy(diphenyl)methyl]piperidine-1-carboxylate
CID 70692113
Tert-butyl 2-[3-(2-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 71491707
Tert-butyl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 76683707) is tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(CCOc3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is JDNAJPUWEMIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5S/c1-23(2,3)30-22(26)25-16-14-24(15-17-25)12-9-19(10-13-24)11-18-29-20-5-7-21(8-6-20)31(4,27)28/h5-8,19H,9-18H2,1-4H3.
What are the key properties of tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 451.63 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 76683707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).