tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate

C14H25NO5S — CID 86730910

IUPACtert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC(OS(C)(=O)=O)C2)C1
InChIInChI=1S/C14H25NO5S/c1-13(2,3)19-12(16)15-7-5-6-14(10-15)8-11(9-14)20-21(4,17)18/h11H,5-10H2,1-4H3
InChIKeyZTWHBUUEEANJSK-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate

tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate (PubChem CID 86730910) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate
PubChem CID86730910
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC(OS(C)(=O)=O)C2)C1
InChIInChI=1S/C14H25NO5S/c1-13(2,3)19-12(16)15-7-5-6-14(10-15)8-11(9-14)20-21(4,17)18/h11H,5-10H2,1-4H3
InChIKeyZTWHBUUEEANJSK-UHFFFAOYSA-N
XLogP2.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.5]nonane-2-carboxylate
CID 91927722
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 6-methylsulfonyloxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90156265
tert-butyl 2-methyl-6-azaspiro[3.4]octane-6-carboxylate
CID 144719040
tert-butyl (5R)-8-hydroxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 163302209
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[5.5]undecane-9-carboxylate
CID 71773048
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
CID 134129306
6-O-tert-butyl 2-O-methyl 2-fluoro-6-azaspiro[3.5]nonane-2,6-dicarboxylate
CID 177329745
tert-butyl (7R,8R)-7-amino-8-fluoro-2-azaspiro[4.4]nonane-2-carboxylate
CID 135742686
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate (CID 86730910) is tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC(OS(C)(=O)=O)C2)C1.
What is the InChIKey of tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate?
The InChIKey is ZTWHBUUEEANJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-13(2,3)19-12(16)15-7-5-6-14(10-15)8-11(9-14)20-21(4,17)18/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate?
tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate is sourced from PubChem (CID 86730910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).