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

C12H16ClNO2 — CID 56972027

IUPAC(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1[C@H]1CNC[C@@H]1C(=O)O.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m1./s1
InChIKeySZHUXHHHBXYABK-DHXVBOOMSA-N
MW241.72 g/mol
LogP1.80
Rot. Bonds2

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

(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 56972027) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID56972027
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1[C@H]1CNC[C@@H]1C(=O)O.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m1./s1
InChIKeySZHUXHHHBXYABK-DHXVBOOMSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 56972027) is (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1ccccc1[C@H]1CNC[C@@H]1C(=O)O.Cl.
What is the InChIKey of (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is SZHUXHHHBXYABK-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-8-4-2-3-5-9(8)10-6-13-7-11(10)12(14)15;/h2-5,10-11,13H,6-7H2,1H3,(H,14,15);1H/t10-,11+;/m1./s1.
What are the key properties of (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 56972027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).