tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate

C12H21NO5S — CID 170562316

IUPACtert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC2)C1OS(C)(=O)=O
InChIInChI=1S/C12H21NO5S/c1-11(2,3)17-10(14)13-8-12(6-5-7-12)9(13)18-19(4,15)16/h9H,5-8H2,1-4H3
InChIKeyVHLMTSJKHBTRPF-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170562316) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170562316
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Nametert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC2)C1OS(C)(=O)=O
InChIInChI=1S/C12H21NO5S/c1-11(2,3)17-10(14)13-8-12(6-5-7-12)9(13)18-19(4,15)16/h9H,5-8H2,1-4H3
InChIKeyVHLMTSJKHBTRPF-UHFFFAOYSA-N
XLogP1.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.71
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[3.5]nonane-2-carboxylate
CID 175761391
tert-butyl 2-methylsulfonyloxy-6-azaspiro[3.5]nonane-6-carboxylate
CID 86730910
tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 155970515
tert-butyl 6-methylsulfonyloxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90156265
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
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 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 166047903
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 3-tert-butyl-6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 141475764
tert-butyl 2-methylsulfonylpiperidine-1-carboxylate
CID 69044724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate (CID 170562316) is tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC2)C1OS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VHLMTSJKHBTRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-11(2,3)17-10(14)13-8-12(6-5-7-12)9(13)18-19(4,15)16/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 1.71, 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[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170562316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).