tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C31H38F2N6O4 — CID 129030458

About tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 129030458) has the molecular formula C31H38F2N6O4 and a molecular weight of 596.68 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 129030458
• Molecular Formula: C31H38F2N6O4
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.29
• IUPAC Name: tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)NC[C@H]2CCCN2C(=O)OC(C)(C)C)cc2ncc(N3CCOCC3)nc12
• InChI: InChI=1S/C31H38F2N6O4/c1-19(36-21-7-8-24(32)25(33)16-21)23-14-20(15-26-28(23)37-27(18-34-26)38-10-12-42-13-11-38)29(40)35-17-22-6-5-9-39(22)30(41)43-31(2,3)4/h7-8,14-16,18-19,22,36H,5-6,9-13,17H2,1-4H3,(H,35,40)/t19?,22-/m1/s1
• InChIKey: YSFOQLFAYGSOQU-AVKWCDSFSA-N
• XLogP: 5.05
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 129030458) is tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)NC[C@H]2CCCN2C(=O)OC(C)(C)C)cc2ncc(N3CCOCC3)nc12.

What is the InChIKey of tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is YSFOQLFAYGSOQU-AVKWCDSFSA-N. The full InChI is InChI=1S/C31H38F2N6O4/c1-19(36-21-7-8-24(32)25(33)16-21)23-14-20(15-26-28(23)37-27(18-34-26)38-10-12-42-13-11-38)29(40)35-17-22-6-5-9-39(22)30(41)43-31(2,3)4/h7-8,14-16,18-19,22,36H,5-6,9-13,17H2,1-4H3,(H,35,40)/t19?,22-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129030458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).