methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate

C12H17NO4S — CID 66115103

IUPACmethyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCc1cccnc1
InChIInChI=1S/C12H17NO4S/c1-10(8-12(14)17-2)18(15,16)7-5-11-4-3-6-13-9-11/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyJQJXCATXKRQRRL-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.99
Rot. Bonds6

About methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate

methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate (PubChem CID 66115103) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate
PubChem CID66115103
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCc1cccnc1
InChIInChI=1S/C12H17NO4S/c1-10(8-12(14)17-2)18(15,16)7-5-11-4-3-6-13-9-11/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyJQJXCATXKRQRRL-UHFFFAOYSA-N
XLogP0.99
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
CID 66115772
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate
CID 114084368
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
CID 101402334
1-pyridin-3-ylpropane-2-sulfonic acid
CID 162352665
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
(2S)-3-methyl-2-(2-phenylethylsulfonylamino)-N-(pyridin-3-ylmethyl)butanamide
CID 110348925

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate?
The IUPAC name of methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate (CID 66115103) is methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate.
What is the SMILES notation for methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate?
The canonical SMILES for methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate is COC(=O)CC(C)S(=O)(=O)CCc1cccnc1.
What is the InChIKey of methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate?
The InChIKey is JQJXCATXKRQRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10(8-12(14)17-2)18(15,16)7-5-11-4-3-6-13-9-11/h3-4,6,9-10H,5,7-8H2,1-2H3.
What are the key properties of methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate?
methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate has a molecular weight of 271.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate is sourced from PubChem (CID 66115103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).