[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C30H38N3O3+ — CID 57403853

IUPAC[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1
InChIInChI=1S/C30H38N3O3/c1-22-11-12-25-26(19-22)35-28(31-25)21-33-17-13-23(14-18-33)27(20-33)36-29(34)30(2,24-9-5-3-6-10-24)32-15-7-4-8-16-32/h3,5-6,9-12,19,23,27H,4,7-8,13-18,20-21H2,1-2H3/q+1/t23?,27-,30-,33?/m0/s1
InChIKeyBTNKJHBSKAVDTH-WMBYLGNXSA-N
MW488.65 g/mol
LogP5.19
Rot. Bonds6

About [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57403853) has the molecular formula C30H38N3O3+ and a molecular weight of 488.65 g/mol. Its IUPAC name is [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57403853
Molecular FormulaC30H38N3O3+
Molecular Weight488.65 g/mol
Exact Mass488.29
IUPAC Name[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
SMILESCc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1
InChIInChI=1S/C30H38N3O3/c1-22-11-12-25-26(19-22)35-28(31-25)21-33-17-13-23(14-18-33)27(20-33)36-29(34)30(2,24-9-5-3-6-10-24)32-15-7-4-8-16-32/h3,5-6,9-12,19,23,27H,4,7-8,13-18,20-21H2,1-2H3/q+1/t23?,27-,30-,33?/m0/s1
InChIKeyBTNKJHBSKAVDTH-WMBYLGNXSA-N
XLogP5.19
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.19
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-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57403853) is [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1.
What is the InChIKey of [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is BTNKJHBSKAVDTH-WMBYLGNXSA-N. The full InChI is InChI=1S/C30H38N3O3/c1-22-11-12-25-26(19-22)35-28(31-25)21-33-17-13-23(14-18-33)27(20-33)36-29(34)30(2,24-9-5-3-6-10-24)32-15-7-4-8-16-32/h3,5-6,9-12,19,23,27H,4,7-8,13-18,20-21H2,1-2H3/q+1/t23?,27-,30-,33?/m0/s1.
What are the key properties of [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 488.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57403853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).