methyl 2-cyano-3-methyl-2-phenylbutanoate

C13H15NO2 — CID 141339587

IUPACmethyl 2-cyano-3-methyl-2-phenylbutanoate
SMILESCOC(=O)C(C#N)(c1ccccc1)C(C)C
InChIInChI=1S/C13H15NO2/c1-10(2)13(9-14,12(15)16-3)11-7-5-4-6-8-11/h4-8,10H,1-3H3
InChIKeyLWCLRJZAXSLLPA-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.28
Rot. Bonds3

About methyl 2-cyano-3-methyl-2-phenylbutanoate

methyl 2-cyano-3-methyl-2-phenylbutanoate (PubChem CID 141339587) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 2-cyano-3-methyl-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-methyl-2-phenylbutanoate
PubChem CID141339587
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-cyano-3-methyl-2-phenylbutanoate
SMILESCOC(=O)C(C#N)(c1ccccc1)C(C)C
InChIInChI=1S/C13H15NO2/c1-10(2)13(9-14,12(15)16-3)11-7-5-4-6-8-11/h4-8,10H,1-3H3
InChIKeyLWCLRJZAXSLLPA-UHFFFAOYSA-N
XLogP2.28
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl (2R)-2-cyano-2-phenyl-2-trimethylsilyloxyacetate
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methyl 3-methyl-2-phenyl-2-silylbutanoate
CID 174683838
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 134918018
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 15648556
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-methyl-2-phenylbutanoate?
The IUPAC name of methyl 2-cyano-3-methyl-2-phenylbutanoate (CID 141339587) is methyl 2-cyano-3-methyl-2-phenylbutanoate.
What is the SMILES notation for methyl 2-cyano-3-methyl-2-phenylbutanoate?
The canonical SMILES for methyl 2-cyano-3-methyl-2-phenylbutanoate is COC(=O)C(C#N)(c1ccccc1)C(C)C.
What is the InChIKey of methyl 2-cyano-3-methyl-2-phenylbutanoate?
The InChIKey is LWCLRJZAXSLLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(2)13(9-14,12(15)16-3)11-7-5-4-6-8-11/h4-8,10H,1-3H3.
What are the key properties of methyl 2-cyano-3-methyl-2-phenylbutanoate?
methyl 2-cyano-3-methyl-2-phenylbutanoate has a molecular weight of 217.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-methyl-2-phenylbutanoate is sourced from PubChem (CID 141339587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).