tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate

C9H17NO5S — CID 10753243

IUPACtert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-10)15-16(4,12)13/h7H,5-6H2,1-4H3
InChIKeyXXBDTKYKFFIAEY-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.58
Rot. Bonds2

About tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate

tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate (PubChem CID 10753243) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate
PubChem CID10753243
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nametert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-10)15-16(4,12)13/h7H,5-6H2,1-4H3
InChIKeyXXBDTKYKFFIAEY-UHFFFAOYSA-N
XLogP0.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.58
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 3-methylsulfonyloxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate (CID 10753243) is tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate?
The InChIKey is XXBDTKYKFFIAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-10)15-16(4,12)13/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate?
tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfonyloxyazetidine-1-carboxylate is sourced from PubChem (CID 10753243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).