methyl 2-cyano-2-methyl-3-phenylpropanoate

C12H13NO2 — CID 11790291

IUPACmethyl 2-cyano-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C#N)Cc1ccccc1
InChIInChI=1S/C12H13NO2/c1-12(9-13,11(14)15-2)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyCTHXWTHXNBGTQO-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-cyano-2-methyl-3-phenylpropanoate

methyl 2-cyano-2-methyl-3-phenylpropanoate (PubChem CID 11790291) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 2-cyano-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-methyl-3-phenylpropanoate
PubChem CID11790291
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 2-cyano-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C#N)Cc1ccccc1
InChIInChI=1S/C12H13NO2/c1-12(9-13,11(14)15-2)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyCTHXWTHXNBGTQO-UHFFFAOYSA-N
XLogP1.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-benzyl-2-cyanopent-4-enoate
CID 122226201
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
2-cyano-2-methoxy-3-phenylpropanoic acid
CID 149477841
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
CID 75366566

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl 2-cyano-2-methyl-3-phenylpropanoate (CID 11790291) is methyl 2-cyano-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-cyano-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-cyano-2-methyl-3-phenylpropanoate is COC(=O)C(C)(C#N)Cc1ccccc1.
What is the InChIKey of methyl 2-cyano-2-methyl-3-phenylpropanoate?
The InChIKey is CTHXWTHXNBGTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(9-13,11(14)15-2)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-cyano-2-methyl-3-phenylpropanoate?
methyl 2-cyano-2-methyl-3-phenylpropanoate has a molecular weight of 203.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 11790291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).