ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate

C16H19NO2 — CID 117049494

IUPACethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CC#N)c1ccc(C2CC2)cc1
InChIInChI=1S/C16H19NO2/c1-3-19-15(18)16(2,10-11-17)14-8-6-13(7-9-14)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3
InChIKeyOEUIEXRXZKZVKC-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.30
Rot. Bonds5

About ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate

ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate (PubChem CID 117049494) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
PubChem CID117049494
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CC#N)c1ccc(C2CC2)cc1
InChIInChI=1S/C16H19NO2/c1-3-19-15(18)16(2,10-11-17)14-8-6-13(7-9-14)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3
InChIKeyOEUIEXRXZKZVKC-UHFFFAOYSA-N
XLogP3.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid
CID 117049443
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
CID 125466918
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl (2R)-3,3-dicyano-2-(6-cyclopropylpyridazin-3-yl)-2-methylpropanoate
CID 125491480
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
1-(4-cyclopropylphenyl)ethane-1,1-diol
CID 91219710
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate (CID 117049494) is ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate is CCOC(=O)C(C)(CC#N)c1ccc(C2CC2)cc1.
What is the InChIKey of ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate?
The InChIKey is OEUIEXRXZKZVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-19-15(18)16(2,10-11-17)14-8-6-13(7-9-14)12-4-5-12/h6-9,12H,3-5,10H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate?
ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate has a molecular weight of 257.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate is sourced from PubChem (CID 117049494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).