tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate

C26H36N2O4 — CID 159600375

About tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate (PubChem CID 159600375) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate
• PubChem CID: 159600375
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate
• SMILES: CO[C@H]([C@@H](C)C(=O)CCCc1ccc2ncccc2c1)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N2O4/c1-18(24(31-5)22-11-8-16-28(22)25(30)32-26(2,3)4)23(29)12-6-9-19-13-14-21-20(17-19)10-7-15-27-21/h7,10,13-15,17-18,22,24H,6,8-9,11-12,16H2,1-5H3/t18-,22-,24+/m0/s1
• InChIKey: WLFZQEMDZYHOIY-JKFKMHIGSA-N
• XLogP: 5.18
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate (CID 159600375) is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)CCCc1ccc2ncccc2c1)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate?

The InChIKey is WLFZQEMDZYHOIY-JKFKMHIGSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18(24(31-5)22-11-8-16-28(22)25(30)32-26(2,3)4)23(29)12-6-9-19-13-14-21-20(17-19)10-7-15-27-21/h7,10,13-15,17-18,22,24H,6,8-9,11-12,16H2,1-5H3/t18-,22-,24+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159600375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).