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

C24H37N2O2+ — CID 57403964

IUPAC[(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIInChI=1S/C24H37N2O2/c1-19(2)26-16-12-20(13-17-26)22(18-26)28-23(27)24(3,21-10-6-4-7-11-21)25-14-8-5-9-15-25/h4,6-7,10-11,19-20,22H,5,8-9,12-18H2,1-3H3/q+1/t20?,22-,24-,26?/m0/s1
InChIKeyZXAIBYRKWLCJDI-KKHVISAVSA-N
MW385.57 g/mol
LogP3.95
Rot. Bonds5

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

[(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57403964) has the molecular formula C24H37N2O2+ and a molecular weight of 385.57 g/mol. Its IUPAC name is [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57403964
Molecular FormulaC24H37N2O2+
Molecular Weight385.57 g/mol
Exact Mass385.28
IUPAC Name[(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCC(C)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIInChI=1S/C24H37N2O2/c1-19(2)26-16-12-20(13-17-26)22(18-26)28-23(27)24(3,21-10-6-4-7-11-21)25-14-8-5-9-15-25/h4,6-7,10-11,19-20,22H,5,8-9,12-18H2,1-3H3/q+1/t20?,22-,24-,26?/m0/s1
InChIKeyZXAIBYRKWLCJDI-KKHVISAVSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 44517831
CID 44517831
CID 72064
CID 72064
CID 24988641
CID 24988641
CID 24988644
CID 24988644
CID 57390766
CID 57390766
CID 57391775
CID 57391775
CID 57393503
CID 57393503
CID 57396059
CID 57396059
CID 57397002
CID 57397002
CID 57397791
CID 57397791
CID 57399404
CID 57399404
CID 57399407
CID 57399407

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57403964) is [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is CC(C)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2.
What is the InChIKey of [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is ZXAIBYRKWLCJDI-KKHVISAVSA-N. The full InChI is InChI=1S/C24H37N2O2/c1-19(2)26-16-12-20(13-17-26)22(18-26)28-23(27)24(3,21-10-6-4-7-11-21)25-14-8-5-9-15-25/h4,6-7,10-11,19-20,22H,5,8-9,12-18H2,1-3H3/q+1/t20?,22-,24-,26?/m0/s1.
What are the key properties of [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 385.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57403964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).