(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride

C15H16Cl2N2O3 — CID 87195467

IUPAC(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN1C[C@H](Oc2cc3ccccc3nc2Cl)C[C@H]1C(=O)O.Cl
InChIInChI=1S/C15H15ClN2O3.ClH/c1-18-8-10(7-12(18)15(19)20)21-13-6-9-4-2-3-5-11(9)17-14(13)16;/h2-6,10,12H,7-8H2,1H3,(H,19,20);1H/t10-,12+;/m1./s1
InChIKeyPAUMXASEFLWDHH-IYJPBCIQSA-N
MW343.21 g/mol
LogP2.85
Rot. Bonds3

About (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 87195467) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID87195467
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC Name(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN1C[C@H](Oc2cc3ccccc3nc2Cl)C[C@H]1C(=O)O.Cl
InChIInChI=1S/C15H15ClN2O3.ClH/c1-18-8-10(7-12(18)15(19)20)21-13-6-9-4-2-3-5-11(9)17-14(13)16;/h2-6,10,12H,7-8H2,1H3,(H,19,20);1H/t10-,12+;/m1./s1
InChIKeyPAUMXASEFLWDHH-IYJPBCIQSA-N
XLogP2.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride (CID 87195467) is (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride is CN1C[C@H](Oc2cc3ccccc3nc2Cl)C[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is PAUMXASEFLWDHH-IYJPBCIQSA-N. The full InChI is InChI=1S/C15H15ClN2O3.ClH/c1-18-8-10(7-12(18)15(19)20)21-13-6-9-4-2-3-5-11(9)17-14(13)16;/h2-6,10,12H,7-8H2,1H3,(H,19,20);1H/t10-,12+;/m1./s1.
What are the key properties of (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 343.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 87195467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).