(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C31H36NO6+ — CID 167314902

IUPAC(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC2(c3ccccc3)CC[NH2+]CC2)cc1
InChIInChI=1S/C31H35NO6/c1-30(2,3)19-11-9-18(10-12-19)27(33)36-25-22-17-21-23(28(34)37-26(21)25)24(22)29(35)38-31(13-15-32-16-14-31)20-7-5-4-6-8-20/h4-12,21-26,32H,13-17H2,1-3H3/p+1
InChIKeyOLGIIDFNMGIYCM-UHFFFAOYSA-O
MW518.63 g/mol
LogP3.11
Rot. Bonds5

About (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167314902) has the molecular formula C31H36NO6+ and a molecular weight of 518.63 g/mol. Its IUPAC name is (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167314902
Molecular FormulaC31H36NO6+
Molecular Weight518.63 g/mol
Exact Mass518.25
IUPAC Name(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC2(c3ccccc3)CC[NH2+]CC2)cc1
InChIInChI=1S/C31H35NO6/c1-30(2,3)19-11-9-18(10-12-19)27(33)36-25-22-17-21-23(28(34)37-26(21)25)24(22)29(35)38-31(13-15-32-16-14-31)20-7-5-4-6-8-20/h4-12,21-26,32H,13-17H2,1-3H3/p+1
InChIKeyOLGIIDFNMGIYCM-UHFFFAOYSA-O
XLogP3.11
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315897
(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315239
(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315446
9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59476802
1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid
CID 176879483
phenyl 2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111798
CID 149113185
CID 149113185
(2-methylphenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165095266
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165109209
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167314902) is (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(C)c1ccc(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC2(c3ccccc3)CC[NH2+]CC2)cc1.
What is the InChIKey of (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is OLGIIDFNMGIYCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35NO6/c1-30(2,3)19-11-9-18(10-12-19)27(33)36-25-22-17-21-23(28(34)37-26(21)25)24(22)29(35)38-31(13-15-32-16-14-31)20-7-5-4-6-8-20/h4-12,21-26,32H,13-17H2,1-3H3/p+1.
What are the key properties of (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-1-ium-4-yl) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167314902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).