ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate

C9H15NO2 — CID 155818706

IUPACethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
SMILESCCOC(=O)[C@@](C)(CC)CC#N
InChIInChI=1S/C9H15NO2/c1-4-9(3,6-7-10)8(11)12-5-2/h4-6H2,1-3H3/t9-/m0/s1
InChIKeyIHORFEANLDRQKR-VIFPVBQESA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds4

About ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate

ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate (PubChem CID 155818706) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
PubChem CID155818706
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
SMILESCCOC(=O)[C@@](C)(CC)CC#N
InChIInChI=1S/C9H15NO2/c1-4-9(3,6-7-10)8(11)12-5-2/h4-6H2,1-3H3/t9-/m0/s1
InChIKeyIHORFEANLDRQKR-VIFPVBQESA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
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2-ethoxycarbonyl-2-methylbutane-1-sulfinate
CID 174696519
ethyl 4-cyano-2,2-diethylbutanoate
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ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
CID 11344645
[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 166789503
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate?
The IUPAC name of ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate (CID 155818706) is ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate is CCOC(=O)[C@@](C)(CC)CC#N.
What is the InChIKey of ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate?
The InChIKey is IHORFEANLDRQKR-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-9(3,6-7-10)8(11)12-5-2/h4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate?
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate is sourced from PubChem (CID 155818706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).