tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate

C30H36N4O6 — CID 91593370

About tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 91593370) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 91593370
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(C(=O)N(Cc2cnc3ccccc3n2)C[C@H]2CCCN2C(=O)OC(C)(C)C)cc2c1OC(C)(C)O2
• InChI: InChI=1S/C30H36N4O6/c1-29(2,3)40-28(36)34-13-9-10-21(34)18-33(17-20-16-31-22-11-7-8-12-23(22)32-20)27(35)19-14-24(37-6)26-25(15-19)38-30(4,5)39-26/h7-8,11-12,14-16,21H,9-10,13,17-18H2,1-6H3/t21-/m1/s1
• InChIKey: PONGQOXHOQVYJR-OAQYLSRUSA-N
• XLogP: 5.19
• TPSA: 103.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate (CID 91593370) is tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is COc1cc(C(=O)N(Cc2cnc3ccccc3n2)C[C@H]2CCCN2C(=O)OC(C)(C)C)cc2c1OC(C)(C)O2.

What is the InChIKey of tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is PONGQOXHOQVYJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-29(2,3)40-28(36)34-13-9-10-21(34)18-33(17-20-16-31-22-11-7-8-12-23(22)32-20)27(35)19-14-24(37-6)26-25(15-19)38-30(4,5)39-26/h7-8,11-12,14-16,21H,9-10,13,17-18H2,1-6H3/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91593370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).