ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate

C21H25NO6S — CID 170987161

IUPACethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1OC(C)=O)S(C)(=O)=O
InChIInChI=1S/C21H25NO6S/c1-5-27-20(24)21(3,29(4,25)26)14-13-17-11-12-18(16-9-7-6-8-10-16)22-19(17)28-15(2)23/h6-12H,5,13-14H2,1-4H3
InChIKeyBRVISERLJONFLU-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.97
Rot. Bonds8

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

ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 170987161) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID170987161
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1OC(C)=O)S(C)(=O)=O
InChIInChI=1S/C21H25NO6S/c1-5-27-20(24)21(3,29(4,25)26)14-13-17-11-12-18(16-9-7-6-8-10-16)22-19(17)28-15(2)23/h6-12H,5,13-14H2,1-4H3
InChIKeyBRVISERLJONFLU-UHFFFAOYSA-N
XLogP2.97
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 4-(6-bromo-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate
CID 86668759
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
CID 67248879
ethyl (2R)-2-methyl-2-methylsulfonyl-5-oxopentanoate
CID 71477709
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
ethyl (2R)-2-methyl-2-methylsulfonyl-4-[6-oxo-4-[4-(triazol-2-yl)phenyl]pyrimidin-1-yl]butanoate
CID 152718785
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 2-amino-6-phenylpyridine-3-carboxylate
CID 1236695
diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate
CID 21413242
3-(2-methyl-6-phenyl-3-pyridinyl)propanoic acid
CID 82452448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate (CID 170987161) is ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is CCOC(=O)C(C)(CCc1ccc(-c2ccccc2)nc1OC(C)=O)S(C)(=O)=O.
What is the InChIKey of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is BRVISERLJONFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-27-20(24)21(3,29(4,25)26)14-13-17-11-12-18(16-9-7-6-8-10-16)22-19(17)28-15(2)23/h6-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate?
ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 419.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetyloxy-6-phenyl-3-pyridinyl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 170987161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).