tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate

C25H38N2O5 — CID 10599508

About tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate

tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate (PubChem CID 10599508) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate
• PubChem CID: 10599508
• Molecular Formula: C25H38N2O5
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.28
• IUPAC Name: tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate
• SMILES: CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C25H38N2O5/c1-16(2)14-20-19(24(30)32-25(3,4)5)8-7-13-31-18-11-9-17(10-12-18)15-21(23(29)26-6)27-22(20)28/h9-12,16,19-21H,7-8,13-15H2,1-6H3,(H,26,29)(H,27,28)/t19-,20+,21-/m0/s1
• InChIKey: DGHIPVGCVRFEOG-HBMCJLEFSA-N
• XLogP: 3.25
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate?

The IUPAC name of tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate (CID 10599508) is tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate.

What is the SMILES notation for tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate?

The canonical SMILES for tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate is CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate?

The InChIKey is DGHIPVGCVRFEOG-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-16(2)14-20-19(24(30)32-25(3,4)5)8-7-13-31-18-11-9-17(10-12-18)15-21(23(29)26-6)27-22(20)28/h9-12,16,19-21H,7-8,13-15H2,1-6H3,(H,26,29)(H,27,28)/t19-,20+,21-/m0/s1.

What are the key properties of tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate?

tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate is sourced from PubChem (CID 10599508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).