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

C13H14N2O2 — CID 107926648

IUPAC1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)O)C2)c(C#N)c1
InChIInChI=1S/C13H14N2O2/c1-9-2-3-12(11(6-9)7-14)15-5-4-10(8-15)13(16)17/h2-3,6,10H,4-5,8H2,1H3,(H,16,17)
InChIKeyXXPXMUDQLMORDI-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.78
Rot. Bonds2

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

1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 107926648) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID107926648
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)O)C2)c(C#N)c1
InChIInChI=1S/C13H14N2O2/c1-9-2-3-12(11(6-9)7-14)15-5-4-10(8-15)13(16)17/h2-3,6,10H,4-5,8H2,1H3,(H,16,17)
InChIKeyXXPXMUDQLMORDI-UHFFFAOYSA-N
XLogP1.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927459
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
3-[1-(2-cyano-4-methylphenyl)piperidin-3-yl]butanoic acid
CID 107926723
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 107927608

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 107926648) is 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc(N2CCC(C(=O)O)C2)c(C#N)c1.
What is the InChIKey of 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XXPXMUDQLMORDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-2-3-12(11(6-9)7-14)15-5-4-10(8-15)13(16)17/h2-3,6,10H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid?
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.78, 2 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)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107926648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).