tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

C13H23NO5S — CID 163302330

IUPACtert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)C2COS(C)(=O)=O
InChIInChI=1S/C13H23NO5S/c1-13(2,3)19-12(15)14-6-9-5-10(7-14)11(9)8-18-20(4,16)17/h9-11H,5-8H2,1-4H3
InChIKeyPXTDLIFGDVSSSV-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.47
Rot. Bonds3

About tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 163302330) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID163302330
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nametert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)C2COS(C)(=O)=O
InChIInChI=1S/C13H23NO5S/c1-13(2,3)19-12(15)14-6-9-5-10(7-14)11(9)8-18-20(4,16)17/h9-11H,5-8H2,1-4H3
InChIKeyPXTDLIFGDVSSSV-UHFFFAOYSA-N
XLogP1.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 163302330) is tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)C2COS(C)(=O)=O.
What is the InChIKey of tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is PXTDLIFGDVSSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-13(2,3)19-12(15)14-6-9-5-10(7-14)11(9)8-18-20(4,16)17/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 163302330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).