tert-butyl 2-(azetidin-1-ylsulfonyl)acetate

C9H17NO4S — CID 58212845

IUPACtert-butyl 2-(azetidin-1-ylsulfonyl)acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)N1CCC1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)7-15(12,13)10-5-4-6-10/h4-7H2,1-3H3
InChIKeyWDGJTCQNOROLNK-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.36
Rot. Bonds3

About tert-butyl 2-(azetidin-1-ylsulfonyl)acetate

tert-butyl 2-(azetidin-1-ylsulfonyl)acetate (PubChem CID 58212845) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is tert-butyl 2-(azetidin-1-ylsulfonyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(azetidin-1-ylsulfonyl)acetate
PubChem CID58212845
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nametert-butyl 2-(azetidin-1-ylsulfonyl)acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)N1CCC1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)7-15(12,13)10-5-4-6-10/h4-7H2,1-3H3
InChIKeyWDGJTCQNOROLNK-UHFFFAOYSA-N
XLogP0.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azetidin-1-ylsulfonyl)acetate?
The IUPAC name of tert-butyl 2-(azetidin-1-ylsulfonyl)acetate (CID 58212845) is tert-butyl 2-(azetidin-1-ylsulfonyl)acetate.
What is the SMILES notation for tert-butyl 2-(azetidin-1-ylsulfonyl)acetate?
The canonical SMILES for tert-butyl 2-(azetidin-1-ylsulfonyl)acetate is CC(C)(C)OC(=O)CS(=O)(=O)N1CCC1.
What is the InChIKey of tert-butyl 2-(azetidin-1-ylsulfonyl)acetate?
The InChIKey is WDGJTCQNOROLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)7-15(12,13)10-5-4-6-10/h4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(azetidin-1-ylsulfonyl)acetate?
tert-butyl 2-(azetidin-1-ylsulfonyl)acetate has a molecular weight of 235.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azetidin-1-ylsulfonyl)acetate is sourced from PubChem (CID 58212845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).