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

C32H40ClNO5 — CID 172566658

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate (PubChem CID 172566658) has the molecular formula C32H40ClNO5 and a molecular weight of 554.13 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate
• PubChem CID: 172566658
• Molecular Formula: C32H40ClNO5
• Molecular Weight: 554.13 g/mol
• Exact Mass: 553.26
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate
• SMILES: O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cl)C1CCCC1)(c1ccccc1)c1ccccc1.O=C[O-]
• InChI: InChI=1S/C31H39ClNO3.CH2O2/c32-29(23-11-7-8-12-23)36-31(24-13-3-1-4-14-24,25-15-5-2-6-16-25)30(34)35-28-21-26-17-18-27(22-28)33(26)19-9-10-20-33;2-1-3/h1-6,13-16,23,26-29H,7-12,17-22H2;1H,(H,2,3)/q+1;/p-1
• InChIKey: PJYIVVWXIQXXPB-UHFFFAOYSA-M
• XLogP: 4.92
• TPSA: 75.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.13
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate (CID 172566658) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)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-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

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

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

The InChIKey is PJYIVVWXIQXXPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H39ClNO3.CH2O2/c32-29(23-11-7-8-12-23)36-31(24-13-3-1-4-14-24,25-15-5-2-6-16-25)30(34)35-28-21-26-17-18-27(22-28)33(26)19-9-10-20-33;2-1-3/h1-6,13-16,23,26-29H,7-12,17-22H2;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-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate has a molecular weight of 554.13 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate is sourced from PubChem (CID 172566658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).