tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate

C31H39N3O6 — CID 154636779

About tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate

tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate (PubChem CID 154636779) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate
• PubChem CID: 154636779
• Molecular Formula: C31H39N3O6
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.28
• IUPAC Name: tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOc1ccc(C(=O)N2CC(NC(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
• InChI: InChI=1S/C31H39N3O6/c1-30(2,3)40-27(35)15-18-38-25-11-9-23(10-12-25)28(36)34-20-31(21-34,24-7-5-4-6-8-24)32-29(37)39-26-19-33-16-13-22(26)14-17-33/h4-12,22,26H,13-21H2,1-3H3,(H,32,37)/t26-/m0/s1
• InChIKey: UWNPFXUTNPGHJG-SANMLTNESA-N
• XLogP: 3.97
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate?

The IUPAC name of tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate (CID 154636779) is tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate?

The canonical SMILES for tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate is CC(C)(C)OC(=O)CCOc1ccc(C(=O)N2CC(NC(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1.

What is the InChIKey of tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate?

The InChIKey is UWNPFXUTNPGHJG-SANMLTNESA-N. The full InChI is InChI=1S/C31H39N3O6/c1-30(2,3)40-27(35)15-18-38-25-11-9-23(10-12-25)28(36)34-20-31(21-34,24-7-5-4-6-8-24)32-29(37)39-26-19-33-16-13-22(26)14-17-33/h4-12,22,26H,13-21H2,1-3H3,(H,32,37)/t26-/m0/s1.

What are the key properties of tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate?

tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate has a molecular weight of 549.67 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate is sourced from PubChem (CID 154636779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).