(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C26H31NO6 — CID 167315446

IUPAC(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CCNCC1)C1CCCC1
InChIInChI=1S/C26H31NO6/c28-23(15-6-4-5-7-15)31-21-18-14-17-19(24(29)32-22(17)21)20(18)25(30)33-26(10-12-27-13-11-26)16-8-2-1-3-9-16/h1-3,8-9,15,17-22,27H,4-7,10-14H2
InChIKeyQLRORGXCMBQLJQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.72
Rot. Bonds5

About (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167315446) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167315446
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CCNCC1)C1CCCC1
InChIInChI=1S/C26H31NO6/c28-23(15-6-4-5-7-15)31-21-18-14-17-19(24(29)32-22(17)21)20(18)25(30)33-26(10-12-27-13-11-26)16-8-2-1-3-9-16/h1-3,8-9,15,17-22,27H,4-7,10-14H2
InChIKeyQLRORGXCMBQLJQ-UHFFFAOYSA-N
XLogP2.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(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-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-(4-tert-butylbenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167314902
(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
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89093366
(1-propan-2-ylcyclopentyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372759
CID 149113185
CID 149113185
9H-fluoren-9-yl 5-oxo-2-(2-oxopropanoyloxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59476802
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
cyclohexyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59602241
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167315446) is (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CCNCC1)C1CCCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QLRORGXCMBQLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c28-23(15-6-4-5-7-15)31-21-18-14-17-19(24(29)32-22(17)21)20(18)25(30)33-26(10-12-27-13-11-26)16-8-2-1-3-9-16/h1-3,8-9,15,17-22,27H,4-7,10-14H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-(cyclopentanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167315446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).