ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

C13H18BrNO4S — CID 86668759

IUPACethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(Br)nc1)S(C)(=O)=O
InChIInChI=1S/C13H18BrNO4S/c1-4-19-12(16)13(2,20(3,17)18)8-7-10-5-6-11(14)15-9-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyDPVZXJLLMYHDCH-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 86668759) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID86668759
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Nameethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(Br)nc1)S(C)(=O)=O
InChIInChI=1S/C13H18BrNO4S/c1-4-19-12(16)13(2,20(3,17)18)8-7-10-5-6-11(14)15-9-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyDPVZXJLLMYHDCH-UHFFFAOYSA-N
XLogP2.14
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
ethyl 4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonylbutanoate
CID 66577925
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate;(2R)-2-methyl-2-methylsulfonyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 159971603
ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
CID 121392911
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
CID 71477709
1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate
CID 90712601
ethyl 4-(4-hydroxy-2-oxo-1-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 67248478
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 170987161
methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
CID 118659596
ethyl 3-[(6-bromo-3-pyridinyl)methylamino]propanoate
CID 118176608
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
CID 152718785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (CID 86668759) is ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCc1ccc(Br)nc1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is DPVZXJLLMYHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-19-12(16)13(2,20(3,17)18)8-7-10-5-6-11(14)15-9-10/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 364.26 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 86668759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).