ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate

C13H20N2O3 — CID 114080477

IUPACethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1nccnc1C
InChIInChI=1S/C13H20N2O3/c1-6-18-11(16)12(3,4)13(5,17)10-9(2)14-7-8-15-10/h7-8,17H,6H2,1-5H3
InChIKeyNHYFRHJMZHOXFM-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate

ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate (PubChem CID 114080477) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate
PubChem CID114080477
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)c1nccnc1C
InChIInChI=1S/C13H20N2O3/c1-6-18-11(16)12(3,4)13(5,17)10-9(2)14-7-8-15-10/h7-8,17H,6H2,1-5H3
InChIKeyNHYFRHJMZHOXFM-UHFFFAOYSA-N
XLogP1.58
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62399004
ethyl 2-methyl-2-pyrazin-2-ylpropanoate
CID 63967744
methyl 2-(2-methylpropylamino)-2-(3-methylpyrazin-2-yl)propanoate
CID 114080383
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
ethyl 3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 82973567
ethyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62397793
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 2-methyl-2-(1H-pyrazol-5-yl)propanoate
CID 162439676
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate (CID 114080477) is ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate is CCOC(=O)C(C)(C)C(C)(O)c1nccnc1C.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate?
The InChIKey is NHYFRHJMZHOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-6-18-11(16)12(3,4)13(5,17)10-9(2)14-7-8-15-10/h7-8,17H,6H2,1-5H3.
What are the key properties of ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate?
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate has a molecular weight of 252.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylpyrazin-2-yl)butanoate is sourced from PubChem (CID 114080477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).