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

C31H38ClNO5 — CID 172566766

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclobutyl)methoxy]-2,2-diphenylacetate formate (PubChem CID 172566766) has the molecular formula C31H38ClNO5 and a molecular weight of 540.10 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclobutyl)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(cyclobutyl)methoxy]-2,2-diphenylacetate formate
• PubChem CID: 172566766
• Molecular Formula: C31H38ClNO5
• Molecular Weight: 540.10 g/mol
• Exact Mass: 539.24
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclobutyl)methoxy]-2,2-diphenylacetate formate
• SMILES: O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cl)C1CCC1)(c1ccccc1)c1ccccc1.O=C[O-]
• InChI: InChI=1S/C30H37ClNO3.CH2O2/c31-28(22-10-9-11-22)35-30(23-12-3-1-4-13-23,24-14-5-2-6-15-24)29(33)34-27-20-25-16-17-26(21-27)32(25)18-7-8-19-32;2-1-3/h1-6,12-15,22,25-28H,7-11,16-21H2;1H,(H,2,3)/q+1;/p-1
• InChIKey: MLTCGYLRLPKANL-UHFFFAOYSA-M
• XLogP: 4.53
• TPSA: 75.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.10
LogP ≤ 5	4.53
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(cyclobutyl)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(cyclobutyl)methoxy]-2,2-diphenylacetate formate (CID 172566766) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclobutyl)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(cyclobutyl)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(cyclobutyl)methoxy]-2,2-diphenylacetate formate is O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cl)C1CCC1)(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(cyclobutyl)methoxy]-2,2-diphenylacetate formate?

The InChIKey is MLTCGYLRLPKANL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H37ClNO3.CH2O2/c31-28(22-10-9-11-22)35-30(23-12-3-1-4-13-23,24-14-5-2-6-15-24)29(33)34-27-20-25-16-17-26(21-27)32(25)18-7-8-19-32;2-1-3/h1-6,12-15,22,25-28H,7-11,16-21H2;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(cyclobutyl)methoxy]-2,2-diphenylacetate formate?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclobutyl)methoxy]-2,2-diphenylacetate formate has a molecular weight of 540.10 g/mol, XLogP of 4.53, 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(cyclobutyl)methoxy]-2,2-diphenylacetate formate is sourced from PubChem (CID 172566766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).