tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate

C11H21NO5S — CID 156653276

IUPACtert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCCC1(OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO5S/c1-6-11(17-18(5,14)15)7-12(8-11)9(13)16-10(2,3)4/h6-8H2,1-5H3
InChIKeyPJWISOIXXJRIKO-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate

tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate (PubChem CID 156653276) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
PubChem CID156653276
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Nametert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
SMILESCCC1(OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO5S/c1-6-11(17-18(5,14)15)7-12(8-11)9(13)16-10(2,3)4/h6-8H2,1-5H3
InChIKeyPJWISOIXXJRIKO-UHFFFAOYSA-N
XLogP1.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.36
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-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
CID 118798171
1-O-tert-butyl 4-O-methylsulfonyl 4-ethylpiperidine-1,4-dicarboxylate
CID 87223860
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
2-[3-(2-methoxyethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107140750
tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 2-(2,2-dimethylpropylsulfonyl)-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 162745655
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928
tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate (CID 156653276) is tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate is CCC1(OS(C)(=O)=O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate?
The InChIKey is PJWISOIXXJRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-6-11(17-18(5,14)15)7-12(8-11)9(13)16-10(2,3)4/h6-8H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate?
tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate is sourced from PubChem (CID 156653276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).