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

C29H35ClNO3+ — CID 177225283

IUPACspiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate
SMILESCCCC(Cl)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35ClNO3/c1-2-11-26(30)34-29(21-12-5-3-6-13-21,22-14-7-4-8-15-22)27(32)33-25-20-24-28(25)17-16-23(28)31(24)18-9-10-19-31/h3-8,12-15,23-26H,2,9-11,16-20H2,1H3/q+1
InChIKeyIXNBQYSRWLMEOD-UHFFFAOYSA-N
MW481.06 g/mol
LogP5.77
Rot. Bonds8

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

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate (PubChem CID 177225283) has the molecular formula C29H35ClNO3+ and a molecular weight of 481.06 g/mol. Its IUPAC name is spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate.

Molecular Properties

Compound Namespiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate
PubChem CID177225283
Molecular FormulaC29H35ClNO3+
Molecular Weight481.06 g/mol
Exact Mass480.23
IUPAC Namespiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate
SMILESCCCC(Cl)OC(C(=O)OC1CC2C13CCC3[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35ClNO3/c1-2-11-26(30)34-29(21-12-5-3-6-13-21,22-14-7-4-8-15-22)27(32)33-25-20-24-28(25)17-16-23(28)31(24)18-9-10-19-31/h3-8,12-15,23-26H,2,9-11,16-20H2,1H3/q+1
InChIKeyIXNBQYSRWLMEOD-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(chloromethoxycarbonyloxy)-2,2-diphenylacetate
CID 177225920
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-(1-chlorohexoxy)-2,2-diphenylacetate
CID 177226479
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate
CID 172567456
[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-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
CID 172567314
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-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
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
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclopentyl)methoxy]-2,2-diphenylacetate formate
CID 172566658
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclobutyl)methoxy]-2,2-diphenylacetate formate
CID 172566766
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172566775

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-(1-chlorobutoxy)-2,2-diphenylacetate?
The IUPAC name of spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate (CID 177225283) is spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-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-(1-chlorobutoxy)-2,2-diphenylacetate?
The canonical SMILES for spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate is CCCC(Cl)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-(1-chlorobutoxy)-2,2-diphenylacetate?
The InChIKey is IXNBQYSRWLMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClNO3/c1-2-11-26(30)34-29(21-12-5-3-6-13-21,22-14-7-4-8-15-22)27(32)33-25-20-24-28(25)17-16-23(28)31(24)18-9-10-19-31/h3-8,12-15,23-26H,2,9-11,16-20H2,1H3/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-(1-chlorobutoxy)-2,2-diphenylacetate?
spiro[5-azoniatricyclo[4.2.0.01,4]octane-5,1'-azolidin-1-ium]-2-yl 2-(1-chlorobutoxy)-2,2-diphenylacetate has a molecular weight of 481.06 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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-(1-chlorobutoxy)-2,2-diphenylacetate is sourced from PubChem (CID 177225283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).