1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid

C15H18N2O2 — CID 107926656

IUPAC1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C)cc2C#N)C1
InChIInChI=1S/C15H18N2O2/c1-3-15(14(18)19)6-7-17(10-15)13-5-4-11(2)8-12(13)9-16/h4-5,8H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyLHJOCYQJEWPIGX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.56
Rot. Bonds3

About 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 107926656) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID107926656
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2ccc(C)cc2C#N)C1
InChIInChI=1S/C15H18N2O2/c1-3-15(14(18)19)6-7-17(10-15)13-5-4-11(2)8-12(13)9-16/h4-5,8H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyLHJOCYQJEWPIGX-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(4-bromo-2-cyanophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 114890096
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
1-(4-cyano-2-fluorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55164809
1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126431
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(2-cyano-4-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63674101
1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146887
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107532845
1-(2-carbamoyl-4-chlorophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147105
1-(2-cyano-5-methylphenyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070641

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 107926656) is 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2ccc(C)cc2C#N)C1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is LHJOCYQJEWPIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-15(14(18)19)6-7-17(10-15)13-5-4-11(2)8-12(13)9-16/h4-5,8H,3,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylphenyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107926656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).