(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

C12H13ClN2O2 — CID 46783572

IUPAC(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H]1CNC[C@@H]1C(=O)O
InChIInChI=1S/C12H12N2O2.ClH/c13-5-8-3-1-2-4-9(8)10-6-14-7-11(10)12(15)16;/h1-4,10-11,14H,6-7H2,(H,15,16);1H/t10-,11+;/m1./s1
InChIKeyBCADHKOUMFUPGN-DHXVBOOMSA-N
MW252.70 g/mol
LogP1.37
Rot. Bonds2

About (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 46783572) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID46783572
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H]1CNC[C@@H]1C(=O)O
InChIInChI=1S/C12H12N2O2.ClH/c13-5-8-3-1-2-4-9(8)10-6-14-7-11(10)12(15)16;/h1-4,10-11,14H,6-7H2,(H,15,16);1H/t10-,11+;/m1./s1
InChIKeyBCADHKOUMFUPGN-DHXVBOOMSA-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

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Related Compounds

CID 2836868
CID 2836868
CID 155369489
CID 155369489
CID 762603
CID 762603
CID 155369473
CID 155369473
CID 2762153
CID 2762153
CID 44828633
CID 44828633
CID 121552920
CID 121552920
CID 137647000
CID 137647000
CID 53408541
CID 53408541
CID 75488015
CID 75488015
CID 121552981
CID 121552981
CID 124037056
CID 124037056

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 46783572) is (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.N#Cc1ccccc1[C@H]1CNC[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is BCADHKOUMFUPGN-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c13-5-8-3-1-2-4-9(8)10-6-14-7-11(10)12(15)16;/h1-4,10-11,14H,6-7H2,(H,15,16);1H/t10-,11+;/m1./s1.
What are the key properties of (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3R,4S)-4-(2-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 (3R,4S)-4-(2-cyanophenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 46783572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).