(R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol

C29H35N2O3+ — CID 25003828

About (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol

(R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol (PubChem CID 25003828) has the molecular formula C29H35N2O3+ and a molecular weight of 459.61 g/mol. Its IUPAC name is (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol.

Molecular Properties

• Compound Name: (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol
• PubChem CID: 25003828
• Molecular Formula: C29H35N2O3+
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.26
• IUPAC Name: (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol
• SMILES: O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)C(OCc2ccccc2)C3)o1)C1CCC1
• InChI: InChI=1S/C29H35N2O3/c32-29(25-12-7-13-25,24-10-5-2-6-11-24)28-30-18-26(34-28)19-31-16-14-23(15-17-31)27(20-31)33-21-22-8-3-1-4-9-22/h1-6,8-11,18,23,25,27,32H,7,12-17,19-21H2/q+1/t23?,27?,29-,31?/m0/s1
• InChIKey: VPMUGYMLBOLJEP-SEPJSLFXSA-N
• XLogP: 5.04
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol?

The IUPAC name of (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol (CID 25003828) is (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol.

What is the SMILES notation for (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol?

The canonical SMILES for (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol is O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)C(OCc2ccccc2)C3)o1)C1CCC1.

What is the InChIKey of (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol?

The InChIKey is VPMUGYMLBOLJEP-SEPJSLFXSA-N. The full InChI is InChI=1S/C29H35N2O3/c32-29(25-12-7-13-25,24-10-5-2-6-11-24)28-30-18-26(34-28)19-31-16-14-23(15-17-31)27(20-31)33-21-22-8-3-1-4-9-22/h1-6,8-11,18,23,25,27,32H,7,12-17,19-21H2/q+1/t23?,27?,29-,31?/m0/s1.

What are the key properties of (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol?

(R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol has a molecular weight of 459.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclobutyl-phenyl-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 25003828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).