methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate

C11H14N2O4S — CID 155375764

IUPACmethyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccnc(S(C)(=O)=O)n2)CCC1
InChIInChI=1S/C11H14N2O4S/c1-17-9(14)11(5-3-6-11)8-4-7-12-10(13-8)18(2,15)16/h4,7H,3,5-6H2,1-2H3
InChIKeyHCYHLBNSSLVTDZ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.47
Rot. Bonds3

About methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate

methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate (PubChem CID 155375764) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate
PubChem CID155375764
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccnc(S(C)(=O)=O)n2)CCC1
InChIInChI=1S/C11H14N2O4S/c1-17-9(14)11(5-3-6-11)8-4-7-12-10(13-8)18(2,15)16/h4,7H,3,5-6H2,1-2H3
InChIKeyHCYHLBNSSLVTDZ-UHFFFAOYSA-N
XLogP0.47
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate (CID 155375764) is methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate is COC(=O)C1(c2ccnc(S(C)(=O)=O)n2)CCC1.
What is the InChIKey of methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate?
The InChIKey is HCYHLBNSSLVTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-17-9(14)11(5-3-6-11)8-4-7-12-10(13-8)18(2,15)16/h4,7H,3,5-6H2,1-2H3.
What are the key properties of methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate?
methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfonylpyrimidin-4-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 155375764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).