1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid

C13H14N2O3 — CID 81300236

IUPAC1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C#N)c(N2CCCC2C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-18-10-5-4-9(8-14)12(7-10)15-6-2-3-11(15)13(16)17/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)
InChIKeyOYOMUBXBQRFWGU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.62
Rot. Bonds3

About 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid

1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 81300236) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID81300236
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C#N)c(N2CCCC2C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-18-10-5-4-9(8-14)12(7-10)15-6-2-3-11(15)13(16)17/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)
InChIKeyOYOMUBXBQRFWGU-UHFFFAOYSA-N
XLogP1.62
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
CID 115534548
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 2950306

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid (CID 81300236) is 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid is COc1ccc(C#N)c(N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OYOMUBXBQRFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-10-5-4-9(8-14)12(7-10)15-6-2-3-11(15)13(16)17/h4-5,7,11H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid?
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81300236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).