ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate

C9H17NO4S — CID 59267897

IUPACethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)N1CCC1
InChIInChI=1S/C9H17NO4S/c1-4-14-8(11)9(2,3)15(12,13)10-6-5-7-10/h4-7H2,1-3H3
InChIKeyQOHVBCVSFLMKOH-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.36
Rot. Bonds4

About ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate

ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate (PubChem CID 59267897) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate
PubChem CID59267897
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nameethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)N1CCC1
InChIInChI=1S/C9H17NO4S/c1-4-14-8(11)9(2,3)15(12,13)10-6-5-7-10/h4-7H2,1-3H3
InChIKeyQOHVBCVSFLMKOH-UHFFFAOYSA-N
XLogP0.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

Ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate
CID 59634248
Tert-butyl 2-(azetidin-1-ylsulfonyl)acetate
CID 58212845
2-(Azetidine-1-sulfinyl)-2-methyl-propionic acid ethyl ester
CID 59267857
Ethyl 2-methyl-2-[methyl(propan-2-yl)sulfamoyl]propanoate
CID 59634203
Ethyl 2-[butyl(methyl)sulfamoyl]-2-methylpropanoate
CID 59634219
Ethyl 2-(dimethylsulfamoyl)-2-methylpropanoate
CID 59634345
Ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate
CID 143803346
Ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
CID 143964741
Methyl 1-(azetidin-1-ylsulfonyl)cyclopropane-1-carboxylate
CID 146441803
2-(Azetidin-1-ylsulfinyl)propyl propanoate
CID 151115348
Ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate;hydrochloride
CID 158900530
Ethyl 3-(diethylsulfamoyl)propanoate
CID 33737399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate (CID 59267897) is ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)N1CCC1.
What is the InChIKey of ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate?
The InChIKey is QOHVBCVSFLMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-14-8(11)9(2,3)15(12,13)10-6-5-7-10/h4-7H2,1-3H3.
What are the key properties of ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate?
ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate has a molecular weight of 235.30 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-1-ylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 59267897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).