methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate

C15H19NO2 — CID 134840373

IUPACmethyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(C#N)C(C)C)cc1
InChIInChI=1S/C15H19NO2/c1-10(2)14(9-16)13-7-5-12(6-8-13)11(3)15(17)18-4/h5-8,10-11,14H,1-4H3
InChIKeyKCZNJRNOMBVOHA-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate

methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate (PubChem CID 134840373) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
PubChem CID134840373
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(C#N)C(C)C)cc1
InChIInChI=1S/C15H19NO2/c1-10(2)14(9-16)13-7-5-12(6-8-13)11(3)15(17)18-4/h5-8,10-11,14H,1-4H3
InChIKeyKCZNJRNOMBVOHA-UHFFFAOYSA-N
XLogP3.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-formamidophenyl)propanoate
CID 11356229
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
CID 163571659
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
methyl (2R)-2-[4-(cyclopropanecarbonyl)phenyl]propanoate
CID 125466574
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate (CID 134840373) is methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate is COC(=O)C(C)c1ccc(C(C#N)C(C)C)cc1.
What is the InChIKey of methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate?
The InChIKey is KCZNJRNOMBVOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(2)14(9-16)13-7-5-12(6-8-13)11(3)15(17)18-4/h5-8,10-11,14H,1-4H3.
What are the key properties of methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate?
methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate has a molecular weight of 245.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 134840373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).