methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate

C17H19ClN2O2 — CID 11616702

IUPACmethyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-10-4-5-11-7-12(16(18)19-15(11)6-10)13-8-20(2)9-14(13)17(21)22-3/h4-7,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyMNIKLXCSSKQEQY-UONOGXRCSA-N
MW318.80 g/mol
LogP3.01
Rot. Bonds2

About methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate

methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 11616702) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID11616702
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Namemethyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)C[C@H]1c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-10-4-5-11-7-12(16(18)19-15(11)6-10)13-8-20(2)9-14(13)17(21)22-3/h4-7,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1
InChIKeyMNIKLXCSSKQEQY-UONOGXRCSA-N
XLogP3.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.01
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 methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate (CID 11616702) is methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C)C[C@H]1c1cc2ccc(C)cc2nc1Cl.
What is the InChIKey of methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is MNIKLXCSSKQEQY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-10-4-5-11-7-12(16(18)19-15(11)6-10)13-8-20(2)9-14(13)17(21)22-3/h4-7,13-14H,8-9H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 318.80 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2-chloro-7-methylquinolin-3-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11616702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).