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

C13H14N2O2 — CID 60930016

IUPAC1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(C#N)ccc1N1CCCC1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-7-10(8-14)4-5-11(9)15-6-2-3-12(15)13(16)17/h4-5,7,12H,2-3,6H2,1H3,(H,16,17)
InChIKeyPYUBNMFGNOGIKD-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.92
Rot. Bonds2

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

1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 60930016) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID60930016
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cc(C#N)ccc1N1CCCC1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-7-10(8-14)4-5-11(9)15-6-2-3-12(15)13(16)17/h4-5,7,12H,2-3,6H2,1H3,(H,16,17)
InChIKeyPYUBNMFGNOGIKD-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 63087200
(2R)-1-(2-methyl-4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 26597598
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid (CID 60930016) is 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1cc(C#N)ccc1N1CCCC1C(=O)O.
What is the InChIKey of 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PYUBNMFGNOGIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-7-10(8-14)4-5-11(9)15-6-2-3-12(15)13(16)17/h4-5,7,12H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid?
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 60930016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).