4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

C12H13ClN2O2 — CID 53398339

IUPAC4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccc(C2CNCC2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2.ClH/c13-5-8-1-3-9(4-2-8)10-6-14-7-11(10)12(15)16;/h1-4,10-11,14H,6-7H2,(H,15,16);1H
InChIKeyASTRZKUPOGLBSP-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.37
Rot. Bonds2

About 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 53398339) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID53398339
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccc(C2CNCC2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2.ClH/c13-5-8-1-3-9(4-2-8)10-6-14-7-11(10)12(15)16;/h1-4,10-11,14H,6-7H2,(H,15,16);1H
InChIKeyASTRZKUPOGLBSP-UHFFFAOYSA-N
XLogP1.37
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972006
4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
(3S,4R)-N-(4-cyanophenyl)-4-phenyl-N-piperidin-4-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 166790352
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
(3R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 46839530
(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 46783572
(3S,4R)-N-[1-(4-cyanophenyl)piperidin-4-yl]-4-phenylpyrrolidine-3-carboxamide
CID 156839415
4-(4-methylpiperidin-3-yl)benzonitrile
CID 134389997
(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
CID 56971991
(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
CID 68969877

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 53398339) is 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.N#Cc1ccc(C2CNCC2C(=O)O)cc1.
What is the InChIKey of 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is ASTRZKUPOGLBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c13-5-8-1-3-9(4-2-8)10-6-14-7-11(10)12(15)16;/h1-4,10-11,14H,6-7H2,(H,15,16);1H.
What are the key properties of 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 53398339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).