spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate

C27H31N2O5+ — CID 177225819

IUPACspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate
SMILESO=NCC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N2O5/c30-25(19-28-32)34-27(20-9-3-1-4-10-20,21-11-5-2-6-12-21)26(31)33-24-17-22-13-14-23(18-24)29(22)15-7-8-16-29/h1-6,9-12,22-24H,7-8,13-19H2/q+1
InChIKeyWQQZDZZTGTZKEB-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.09
Rot. Bonds7

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate (PubChem CID 177225819) has the molecular formula C27H31N2O5+ and a molecular weight of 463.55 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate.

Molecular Properties

Compound Namespiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate
PubChem CID177225819
Molecular FormulaC27H31N2O5+
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Namespiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate
SMILESO=NCC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N2O5/c30-25(19-28-32)34-27(20-9-3-1-4-10-20,21-11-5-2-6-12-21)26(31)33-24-17-22-13-14-23(18-24)29(22)15-7-8-16-29/h1-6,9-12,22-24H,7-8,13-19H2/q+1
InChIKeyWQQZDZZTGTZKEB-UHFFFAOYSA-N
XLogP4.09
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-methoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172566775
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
CID 172566937
[(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
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-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
CID 172567314
4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid
CID 172567189
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

Frequently Asked Questions

What is the IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate?
The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate (CID 177225819) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate.
What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate?
The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate is O=NCC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate?
The InChIKey is WQQZDZZTGTZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O5/c30-25(19-28-32)34-27(20-9-3-1-4-10-20,21-11-5-2-6-12-21)26(31)33-24-17-22-13-14-23(18-24)29(22)15-7-8-16-29/h1-6,9-12,22-24H,7-8,13-19H2/q+1.
What are the key properties of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate?
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(2-nitrosoacetyl)oxy-2,2-diphenylacetate has a molecular weight of 463.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-nitrosoacetyl)oxy-2,2-diphenylacetate is sourced from PubChem (CID 177225819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).