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

C33H32NO6+ — CID 167315897

IUPAC(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CC[NH2+]CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H31NO6/c35-30(22-13-11-21(12-14-22)20-7-3-1-4-8-20)38-28-25-19-24-26(31(36)39-29(24)28)27(25)32(37)40-33(15-17-34-18-16-33)23-9-5-2-6-10-23/h1-14,24-29,34H,15-19H2/p+1
InChIKeyJTUQMKRIKKGZDT-UHFFFAOYSA-O
MW538.62 g/mol
LogP3.48
Rot. Bonds6

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

(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167315897) has the molecular formula C33H32NO6+ and a molecular weight of 538.62 g/mol. Its IUPAC name is (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167315897
Molecular FormulaC33H32NO6+
Molecular Weight538.62 g/mol
Exact Mass538.22
IUPAC Name(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CC[NH2+]CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H31NO6/c35-30(22-13-11-21(12-14-22)20-7-3-1-4-8-20)38-28-25-19-24-26(31(36)39-29(24)28)27(25)32(37)40-33(15-17-34-18-16-33)23-9-5-2-6-10-23/h1-14,24-29,34H,15-19H2/p+1
InChIKeyJTUQMKRIKKGZDT-UHFFFAOYSA-O
XLogP3.48
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.48
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) 2-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167314902
(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
(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858
4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747341
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
(1-methylcyclopentyl) 2-methoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118563675
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
1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
CID 164728345
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167315897) is (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CC[NH2+]CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JTUQMKRIKKGZDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31NO6/c35-30(22-13-11-21(12-14-22)20-7-3-1-4-8-20)38-28-25-19-24-26(31(36)39-29(24)28)27(25)32(37)40-33(15-17-34-18-16-33)23-9-5-2-6-10-23/h1-14,24-29,34H,15-19H2/p+1.
What are the key properties of (4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(4-phenylpiperidin-1-ium-4-yl) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 3.48, 6 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) 5-oxo-2-(4-phenylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167315897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).