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

C25H32NO6+ — CID 167315239

IUPAC(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CC[NH2+]CC1
InChIInChI=1S/C25H31NO6/c1-24(2,3)23(29)31-20-16-13-15-17(21(27)30-19(15)20)18(16)22(28)32-25(9-11-26-12-10-25)14-7-5-4-6-8-14/h4-8,15-20,26H,9-13H2,1-3H3/p+1
InChIKeyUSJRKHJQKWVBRN-UHFFFAOYSA-O
MW442.53 g/mol
LogP1.55
Rot. Bonds4

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

(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167315239) has the molecular formula C25H32NO6+ and a molecular weight of 442.53 g/mol. Its IUPAC name is (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID167315239
Molecular FormulaC25H32NO6+
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CC[NH2+]CC1
InChIInChI=1S/C25H31NO6/c1-24(2,3)23(29)31-20-16-13-15-17(21(27)30-19(15)20)18(16)22(28)32-25(9-11-26-12-10-25)14-7-5-4-6-8-14/h4-8,15-20,26H,9-13H2,1-3H3/p+1
InChIKeyUSJRKHJQKWVBRN-UHFFFAOYSA-O
XLogP1.55
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167315239) is (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(c2ccccc2)CC[NH2+]CC1.
What is the InChIKey of (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is USJRKHJQKWVBRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31NO6/c1-24(2,3)23(29)31-20-16-13-15-17(21(27)30-19(15)20)18(16)22(28)32-25(9-11-26-12-10-25)14-7-5-4-6-8-14/h4-8,15-20,26H,9-13H2,1-3H3/p+1.
What are the key properties of (4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 1.55, 4 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-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167315239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).