spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride

C27H32ClNO5 — CID 172566775

IUPACspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
SMILESCOC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H32NO5.ClH/c1-31-26(30)33-27(20-10-4-2-5-11-20,21-12-6-3-7-13-21)25(29)32-24-18-22-14-15-23(19-24)28(22)16-8-9-17-28;/h2-7,10-13,22-24H,8-9,14-19H2,1H3;1H/q+1;/p-1
InChIKeyIVZWKGOFLABDJH-UHFFFAOYSA-M
MW486.01 g/mol
LogP1.56
Rot. Bonds5

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride (PubChem CID 172566775) has the molecular formula C27H32ClNO5 and a molecular weight of 486.01 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Namespiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
PubChem CID172566775
Molecular FormulaC27H32ClNO5
Molecular Weight486.01 g/mol
Exact Mass485.20
IUPAC Namespiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
SMILESCOC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C27H32NO5.ClH/c1-31-26(30)33-27(20-10-4-2-5-11-20,21-12-6-3-7-13-21)25(29)32-24-18-22-14-15-23(19-24)28(22)16-8-9-17-28;/h2-7,10-13,22-24H,8-9,14-19H2,1H3;1H/q+1;/p-1
InChIKeyIVZWKGOFLABDJH-UHFFFAOYSA-M
XLogP1.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177224625
[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride
CID 118072814
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172567484
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate
CID 177224815
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate
CID 177225819
propan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
CID 139200328
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate
CID 177226672
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
CID 172567314
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride
CID 172567040
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate
CID 172566592
4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid chloride
CID 172566936

Frequently Asked Questions

What is the IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride?
The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride (CID 172566775) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride.
What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride?
The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride is COC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride?
The InChIKey is IVZWKGOFLABDJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32NO5.ClH/c1-31-26(30)33-27(20-10-4-2-5-11-20,21-12-6-3-7-13-21)25(29)32-24-18-22-14-15-23(19-24)28(22)16-8-9-17-28;/h2-7,10-13,22-24H,8-9,14-19H2,1H3;1H/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-methoxycarbonyloxy-2,2-diphenylacetate chloride?
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride has a molecular weight of 486.01 g/mol, XLogP of 1.56, 5 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-methoxycarbonyloxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 172566775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).