tert-butyl 3-cyano-3-phenylpropanoate

C14H17NO2 — CID 12808131

IUPACtert-butyl 3-cyano-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(C#N)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)9-12(10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKeyWGMVZSOFQSFATG-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 3-cyano-3-phenylpropanoate

tert-butyl 3-cyano-3-phenylpropanoate (PubChem CID 12808131) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-phenylpropanoate
PubChem CID12808131
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nametert-butyl 3-cyano-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(C#N)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)9-12(10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKeyWGMVZSOFQSFATG-UHFFFAOYSA-N
XLogP3.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-cyano-3-phenylpropanoate (CID 12808131) is tert-butyl 3-cyano-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-cyano-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-cyano-3-phenylpropanoate is CC(C)(C)OC(=O)CC(C#N)c1ccccc1.
What is the InChIKey of tert-butyl 3-cyano-3-phenylpropanoate?
The InChIKey is WGMVZSOFQSFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)9-12(10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-phenylpropanoate?
tert-butyl 3-cyano-3-phenylpropanoate has a molecular weight of 231.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-phenylpropanoate is sourced from PubChem (CID 12808131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).