ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate

C19H23ClN2O2 — CID 11617180

IUPACethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2c(C)ccc(C)c2nc1Cl
InChIInChI=1S/C19H23ClN2O2/c1-5-24-19(23)16-10-22(4)9-15(16)14-8-13-11(2)6-7-12(3)17(13)21-18(14)20/h6-8,15-16H,5,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKeyKJJZUWMAJHJKFL-JKSUJKDBSA-N
MW346.86 g/mol
LogP3.71
Rot. Bonds3

About ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate

ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 11617180) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID11617180
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Nameethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2c(C)ccc(C)c2nc1Cl
InChIInChI=1S/C19H23ClN2O2/c1-5-24-19(23)16-10-22(4)9-15(16)14-8-13-11(2)6-7-12(3)17(13)21-18(14)20/h6-8,15-16H,5,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKeyKJJZUWMAJHJKFL-JKSUJKDBSA-N
XLogP3.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate (CID 11617180) is ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2c(C)ccc(C)c2nc1Cl.
What is the InChIKey of ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is KJJZUWMAJHJKFL-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-5-24-19(23)16-10-22(4)9-15(16)14-8-13-11(2)6-7-12(3)17(13)21-18(14)20/h6-8,15-16H,5,9-10H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 346.86 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(2-chloro-5,8-dimethylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11617180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).