[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride

C31H38ClN3O3 — CID 44555810

IUPAC[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride
SMILESC[C@](C(=O)O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Cl-]
InChIInChI=1S/C31H38N3O3.ClH/c1-31(26-13-7-3-8-14-26,33-17-9-4-10-18-33)30(35)37-28-22-34(19-15-24(28)16-20-34)21-27-23-36-29(32-27)25-11-5-2-6-12-25;/h2-3,5-8,11-14,23-24,28H,4,9-10,15-22H2,1H3;1H/q+1;/p-1/t24?,28-,31+,34?;/m0./s1
InChIKeyLNZSLBCNLMLTIP-VBQAZKNRSA-M
MW536.12 g/mol
LogP2.40
Rot. Bonds7

About [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride

[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride (PubChem CID 44555810) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride.

Molecular Properties

Compound Name[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride
PubChem CID44555810
Molecular FormulaC31H38ClN3O3
Molecular Weight536.12 g/mol
Exact Mass535.26
IUPAC Name[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride
SMILESC[C@](C(=O)O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Cl-]
InChIInChI=1S/C31H38N3O3.ClH/c1-31(26-13-7-3-8-14-26,33-17-9-4-10-18-33)30(35)37-28-22-34(19-15-24(28)16-20-34)21-27-23-36-29(32-27)25-11-5-2-6-12-25;/h2-3,5-8,11-14,23-24,28H,4,9-10,15-22H2,1H3;1H/q+1;/p-1/t24?,28-,31+,34?;/m0./s1
InChIKeyLNZSLBCNLMLTIP-VBQAZKNRSA-M
XLogP2.40
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.12
LogP ≤ 52.40
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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Related Compounds

[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 89121140
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 87509091
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57392514
N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
CID 24998611
[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
CID 44555684
[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 66713375
[(3R)-1-[2-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 87509181
[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 24999224
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316332
[1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 66713613
[(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552684

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride?
The IUPAC name of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride (CID 44555810) is [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride.
What is the SMILES notation for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride?
The canonical SMILES for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride is C[C@](C(=O)O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)(c1ccccc1)N1CCCCC1.[Cl-].
What is the InChIKey of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride?
The InChIKey is LNZSLBCNLMLTIP-VBQAZKNRSA-M. The full InChI is InChI=1S/C31H38N3O3.ClH/c1-31(26-13-7-3-8-14-26,33-17-9-4-10-18-33)30(35)37-28-22-34(19-15-24(28)16-20-34)21-27-23-36-29(32-27)25-11-5-2-6-12-25;/h2-3,5-8,11-14,23-24,28H,4,9-10,15-22H2,1H3;1H/q+1;/p-1/t24?,28-,31+,34?;/m0./s1.
What are the key properties of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride?
[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride has a molecular weight of 536.12 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride is sourced from PubChem (CID 44555810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).