[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C31H40N3O3+ — CID 57397746

IUPAC[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C31H40N3O3/c1-31(25-11-4-2-5-12-25,33-18-8-3-9-19-33)30(35)37-28-23-34(21-16-24(28)17-22-34)20-10-15-29-32-26-13-6-7-14-27(26)36-29/h2,4-7,11-14,24,28H,3,8-10,15-23H2,1H3/q+1/t24?,28-,31-,34?/m0/s1
InChIKeyQUYWVXBALJRRMH-YAFCZHNFSA-N
MW502.68 g/mol
LogP5.31
Rot. Bonds8

About [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57397746) has the molecular formula C31H40N3O3+ and a molecular weight of 502.68 g/mol. Its IUPAC name is [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57397746
Molecular FormulaC31H40N3O3+
Molecular Weight502.68 g/mol
Exact Mass502.31
IUPAC Name[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C31H40N3O3/c1-31(25-11-4-2-5-12-25,33-18-8-3-9-19-33)30(35)37-28-23-34(21-16-24(28)17-22-34)20-10-15-29-32-26-13-6-7-14-27(26)36-29/h2,4-7,11-14,24,28H,3,8-10,15-23H2,1H3/q+1/t24?,28-,31-,34?/m0/s1
InChIKeyQUYWVXBALJRRMH-YAFCZHNFSA-N
XLogP5.31
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57397746) is [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is QUYWVXBALJRRMH-YAFCZHNFSA-N. The full InChI is InChI=1S/C31H40N3O3/c1-31(25-11-4-2-5-12-25,33-18-8-3-9-19-33)30(35)37-28-23-34(21-16-24(28)17-22-34)20-10-15-29-32-26-13-6-7-14-27(26)36-29/h2,4-7,11-14,24,28H,3,8-10,15-23H2,1H3/q+1/t24?,28-,31-,34?/m0/s1.
What are the key properties of [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 502.68 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57397746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).