spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate

C37H49NO8 — CID 172566893

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate (PubChem CID 172566893) has the molecular formula C37H49NO8 and a molecular weight of 635.80 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate
• PubChem CID: 172566893
• Molecular Formula: C37H49NO8
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.35
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate
• SMILES: CC(C)COC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCCC1.O=C[O-]
• InChI: InChI=1S/C36H48NO6.CH2O2/c1-26(2)25-40-35(39)42-33(27-13-9-10-14-27)43-36(28-15-5-3-6-16-28,29-17-7-4-8-18-29)34(38)41-32-23-30-19-20-31(24-32)37(30)21-11-12-22-37;2-1-3/h3-8,15-18,26-27,30-33H,9-14,19-25H2,1-2H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: XDHANLUHXFAZRS-UHFFFAOYSA-M
• XLogP: 5.49
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate (CID 172566893) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate.

What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate is CC(C)COC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCCC1.O=C[O-].

What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate?

The InChIKey is XDHANLUHXFAZRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H48NO6.CH2O2/c1-26(2)25-40-35(39)42-33(27-13-9-10-14-27)43-36(28-15-5-3-6-16-28,29-17-7-4-8-18-29)34(38)41-32-23-30-19-20-31(24-32)37(30)21-11-12-22-37;2-1-3/h3-8,15-18,26-27,30-33H,9-14,19-25H2,1-2H3;1H,(H,2,3)/q+1;/p-1.

What are the key properties of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate has a molecular weight of 635.80 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclopentyl(2-methylpropoxycarbonyloxy)methoxy]-2,2-diphenylacetate formate is sourced from PubChem (CID 172566893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).