methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate

C8H15NO4S — CID 112581234

IUPACmethyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCS(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-13-8(10)7-3-4-9(7)5-6-14(2,11)12/h7H,3-6H2,1-2H3
InChIKeyDEHHYIXLPYBVTH-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.72
Rot. Bonds4

About methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate

methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate (PubChem CID 112581234) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate
PubChem CID112581234
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCS(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-13-8(10)7-3-4-9(7)5-6-14(2,11)12/h7H,3-6H2,1-2H3
InChIKeyDEHHYIXLPYBVTH-UHFFFAOYSA-N
XLogP-0.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate (CID 112581234) is methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate is COC(=O)C1CCN1CCS(C)(=O)=O.
What is the InChIKey of methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate?
The InChIKey is DEHHYIXLPYBVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-8(10)7-3-4-9(7)5-6-14(2,11)12/h7H,3-6H2,1-2H3.
What are the key properties of methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate?
methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of -0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfonylethyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).