tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate

C14H25NO5S — CID 175761391

IUPACtert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)C1OS(C)(=O)=O
InChIInChI=1S/C14H25NO5S/c1-13(2,3)19-12(16)15-10-14(8-6-5-7-9-14)11(15)20-21(4,17)18/h11H,5-10H2,1-4H3
InChIKeyGQKVMBWIVLSVLA-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 175761391) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID175761391
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)C1OS(C)(=O)=O
InChIInChI=1S/C14H25NO5S/c1-13(2,3)19-12(16)15-10-14(8-6-5-7-9-14)11(15)20-21(4,17)18/h11H,5-10H2,1-4H3
InChIKeyGQKVMBWIVLSVLA-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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

tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 170562316
tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate
CID 86730910
tert-butyl 4-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 82380941
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
tert-butyl 6-methylsulfonyloxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90156265
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
tert-butyl 3-methoxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 168931594
tert-butyl 3-[4-hydroxybutyl(methyl)carbamoyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126820535
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl 5-amino-3-azaspiro[5.5]undecane-3-carboxylate
CID 76850181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate (CID 175761391) is tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)C1OS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is GQKVMBWIVLSVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-13(2,3)19-12(16)15-10-14(8-6-5-7-9-14)11(15)20-21(4,17)18/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 175761391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).