[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate

C33H43N3O6 — CID 154636766

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate (PubChem CID 154636766) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
• PubChem CID: 154636766
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
• SMILES: O=C(NC1(c2ccccc2)CN(C(=O)CCc2ccc(OCCCCC3OCCO3)cc2)C1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C33H43N3O6/c37-30(14-11-25-9-12-28(13-10-25)39-19-5-4-8-31-40-20-21-41-31)36-23-33(24-36,27-6-2-1-3-7-27)34-32(38)42-29-22-35-17-15-26(29)16-18-35/h1-3,6-7,9-10,12-13,26,29,31H,4-5,8,11,14-24H2,(H,34,38)/t29-/m0/s1
• InChIKey: JNVARHMLEICRAP-LJAQVGFWSA-N
• XLogP: 4.10
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate (CID 154636766) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate is O=C(NC1(c2ccccc2)CN(C(=O)CCc2ccc(OCCCCC3OCCO3)cc2)C1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?

The InChIKey is JNVARHMLEICRAP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H43N3O6/c37-30(14-11-25-9-12-28(13-10-25)39-19-5-4-8-31-40-20-21-41-31)36-23-33(24-36,27-6-2-1-3-7-27)34-32(38)42-29-22-35-17-15-26(29)16-18-35/h1-3,6-7,9-10,12-13,26,29,31H,4-5,8,11,14-24H2,(H,34,38)/t29-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate has a molecular weight of 577.72 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate is sourced from PubChem (CID 154636766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).