tert-butyl 2-cyano-3-(2-methylphenyl)propanoate

C15H19NO2 — CID 102082957

IUPACtert-butyl 2-cyano-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1CC(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO2/c1-11-7-5-6-8-12(11)9-13(10-16)14(17)18-15(2,3)4/h5-8,13H,9H2,1-4H3
InChIKeyWFLGWGVQEQIHCD-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl 2-cyano-3-(2-methylphenyl)propanoate

tert-butyl 2-cyano-3-(2-methylphenyl)propanoate (PubChem CID 102082957) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 2-cyano-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-3-(2-methylphenyl)propanoate
PubChem CID102082957
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 2-cyano-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1CC(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO2/c1-11-7-5-6-8-12(11)9-13(10-16)14(17)18-15(2,3)4/h5-8,13H,9H2,1-4H3
InChIKeyWFLGWGVQEQIHCD-UHFFFAOYSA-N
XLogP3.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
methyl 2-cyano-3-(2-fluorophenyl)propanoate
CID 70700074
tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
CID 62366054
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-3-(2-methylphenyl)propanoate?
The IUPAC name of tert-butyl 2-cyano-3-(2-methylphenyl)propanoate (CID 102082957) is tert-butyl 2-cyano-3-(2-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-cyano-3-(2-methylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-cyano-3-(2-methylphenyl)propanoate is Cc1ccccc1CC(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-cyano-3-(2-methylphenyl)propanoate?
The InChIKey is WFLGWGVQEQIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-7-5-6-8-12(11)9-13(10-16)14(17)18-15(2,3)4/h5-8,13H,9H2,1-4H3.
What are the key properties of tert-butyl 2-cyano-3-(2-methylphenyl)propanoate?
tert-butyl 2-cyano-3-(2-methylphenyl)propanoate has a molecular weight of 245.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 102082957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).