spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate

C27H29ClNO5+ — CID 177225920

IUPACspiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
SMILESO=C(OCCl)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClNO5/c28-18-32-25(31)34-27(19-9-3-1-4-10-19,20-11-5-2-6-12-20)24(30)33-23-17-22-26(23)14-13-21(26)29(22)15-7-8-16-29/h1-6,9-12,21-23H,7-8,13-18H2/q+1
InChIKeyXDEXBWNFSOGLIV-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.74
Rot. Bonds6

About spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate (PubChem CID 177225920) has the molecular formula C27H29ClNO5+ and a molecular weight of 482.98 g/mol. Its IUPAC name is spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate.

Molecular Properties

Compound Namespiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
PubChem CID177225920
Molecular FormulaC27H29ClNO5+
Molecular Weight482.98 g/mol
Exact Mass482.17
IUPAC Namespiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
SMILESO=C(OCCl)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29ClNO5/c28-18-32-25(31)34-27(19-9-3-1-4-10-19,20-11-5-2-6-12-20)24(30)33-23-17-22-26(23)14-13-21(26)29(22)15-7-8-16-29/h1-6,9-12,21-23H,7-8,13-18H2/q+1
InChIKeyXDEXBWNFSOGLIV-UHFFFAOYSA-N
XLogP4.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate 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[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate
CID 177225283
spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-[(2S)-5-(methylamino)-1-methylsulfanyl-5-oxopentan-2-yl]oxycarbonyloxy-2,2-diphenylacetate
CID 177226254
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177224625
4-O-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] 1-O-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)carbonyloxymethyl] butanedioate
CID 177225868
[2-oxo-2-[(2-oxo-1,1-diphenyl-2-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yloxyethoxy)methoxy]ethyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 177224951
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172567484
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172566775
1-phenyl-3-spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-ylpropan-2-one
CID 177226393
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate
CID 177225819
[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
tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate
CID 177226536
(2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate
CID 172567687

Frequently Asked Questions

What is the IUPAC name of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate?
The IUPAC name of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate (CID 177225920) is spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate.
What is the SMILES notation for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate?
The canonical SMILES for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate is O=C(OCCl)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate?
The InChIKey is XDEXBWNFSOGLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClNO5/c28-18-32-25(31)34-27(19-9-3-1-4-10-19,20-11-5-2-6-12-20)24(30)33-23-17-22-26(23)14-13-21(26)29(22)15-7-8-16-29/h1-6,9-12,21-23H,7-8,13-18H2/q+1.
What are the key properties of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate?
spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate has a molecular weight of 482.98 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate is sourced from PubChem (CID 177225920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).