3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid

C14H15NO2 — CID 117049443

IUPAC3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid
SMILESCC(CC#N)(C(=O)O)c1ccc(C2CC2)cc1
InChIInChI=1S/C14H15NO2/c1-14(8-9-15,13(16)17)12-6-4-11(5-7-12)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyCAAGYGOJOOVCMZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.82
Rot. Bonds4

About 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid

3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid (PubChem CID 117049443) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid
PubChem CID117049443
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid
SMILESCC(CC#N)(C(=O)O)c1ccc(C2CC2)cc1
InChIInChI=1S/C14H15NO2/c1-14(8-9-15,13(16)17)12-6-4-11(5-7-12)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyCAAGYGOJOOVCMZ-UHFFFAOYSA-N
XLogP2.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
CID 117049494
2-(4-cyclopropylphenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048309
1-(4-cyclopropylphenyl)ethane-1,1-diol
CID 91219710
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
2-[4-(4-cyclohexylphenyl)phenyl]-2-methylpropanoic acid
CID 11522654
4-(4-tert-butylphenyl)cyclohexan-1-ol
CID 116963195
3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
CID 162547919
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
3-(4-cyclohexylphenyl)-3-methylbutan-2-one
CID 82294466
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
2-[4-(4-methylcyclohexyl)phenyl]propan-2-ol
CID 117336939

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid (CID 117049443) is 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid is CC(CC#N)(C(=O)O)c1ccc(C2CC2)cc1.
What is the InChIKey of 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid?
The InChIKey is CAAGYGOJOOVCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(8-9-15,13(16)17)12-6-4-11(5-7-12)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid?
3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117049443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).