ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate

C8H15NO4S — CID 69334033

IUPACethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate
SMILESCCOC(=O)C(C1CNC1)S(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-3-13-8(10)7(14(2,11)12)6-4-9-5-6/h6-7,9H,3-5H2,1-2H3
InChIKeyHCXXVVMCUWKGNI-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.82
Rot. Bonds4

About ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate

ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate (PubChem CID 69334033) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate
PubChem CID69334033
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nameethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate
SMILESCCOC(=O)C(C1CNC1)S(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-3-13-8(10)7(14(2,11)12)6-4-9-5-6/h6-7,9H,3-5H2,1-2H3
InChIKeyHCXXVVMCUWKGNI-UHFFFAOYSA-N
XLogP-0.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate?
The IUPAC name of ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate (CID 69334033) is ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate.
What is the SMILES notation for ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate?
The canonical SMILES for ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate is CCOC(=O)C(C1CNC1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate?
The InChIKey is HCXXVVMCUWKGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-13-8(10)7(14(2,11)12)6-4-9-5-6/h6-7,9H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate?
ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate has a molecular weight of 221.28 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate is sourced from PubChem (CID 69334033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).