tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate

C18H21ClN2O2 — CID 164666218

IUPACtert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-10-6-9-16(21)15-11-13(19)12-7-4-5-8-14(12)20-15/h4-5,7-8,11,16H,6,9-10H2,1-3H3/t16-/m1/s1
InChIKeySHKARKAZBSZWNE-MRXNPFEDSA-N
MW332.83 g/mol
LogP4.96
Rot. Bonds1

About tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 164666218) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate
PubChem CID164666218
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nametert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-10-6-9-16(21)15-11-13(19)12-7-4-5-8-14(12)20-15/h4-5,7-8,11,16H,6,9-10H2,1-3H3/t16-/m1/s1
InChIKeySHKARKAZBSZWNE-MRXNPFEDSA-N
XLogP4.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate (CID 164666218) is tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Cl)c2ccccc2n1.
What is the InChIKey of tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is SHKARKAZBSZWNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)21-10-6-9-16(21)15-11-13(19)12-7-4-5-8-14(12)20-15/h4-5,7-8,11,16H,6,9-10H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-chloroquinolin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164666218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).