(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate

C27H34NO3+ — CID 177225077

IUPAC(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate
SMILESCCOC(C(=O)OC1CC2C1C(CC)[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34NO3/c1-3-22-25-23(28(22)17-11-12-18-28)19-24(25)31-26(29)27(30-4-2,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-10,13-16,22-25H,3-4,11-12,17-19H2,1-2H3/q+1
InChIKeyWZOBPVJQYMDBNO-UHFFFAOYSA-N
MW420.57 g/mol
LogP4.67
Rot. Bonds7

About (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate

(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate (PubChem CID 177225077) has the molecular formula C27H34NO3+ and a molecular weight of 420.57 g/mol. Its IUPAC name is (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate
PubChem CID177225077
Molecular FormulaC27H34NO3+
Molecular Weight420.57 g/mol
Exact Mass420.25
IUPAC Name(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate
SMILESCCOC(C(=O)OC1CC2C1C(CC)[N+]21CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34NO3/c1-3-22-25-23(28(22)17-11-12-18-28)19-24(25)31-26(29)27(30-4-2,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-10,13-16,22-25H,3-4,11-12,17-19H2,1-2H3/q+1
InChIKeyWZOBPVJQYMDBNO-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl) 2-(methylsulfanylmethoxy)-2,2-diphenylacetate;methanol
CID 177226421
[(3R)-2-oxooxolan-3-yl] 2-ethoxy-2,2-diphenylacetate
CID 7683863
[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]methyl dodecanoate;methanol
CID 177226217
(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride
CID 172566690
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-methoxycarbonyloxy-2,2-diphenylacetate chloride
CID 172566775
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride
CID 172567555
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,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
CID 98560663
[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-(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

Frequently Asked Questions

What is the IUPAC name of (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate?
The IUPAC name of (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate (CID 177225077) is (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate.
What is the SMILES notation for (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate?
The canonical SMILES for (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate is CCOC(C(=O)OC1CC2C1C(CC)[N+]21CCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate?
The InChIKey is WZOBPVJQYMDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO3/c1-3-22-25-23(28(22)17-11-12-18-28)19-24(25)31-26(29)27(30-4-2,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-10,13-16,22-25H,3-4,11-12,17-19H2,1-2H3/q+1.
What are the key properties of (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate?
(3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate has a molecular weight of 420.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylspiro[2-azoniabicyclo[2.2.0]hexane-2,1'-azolidin-1-ium]-5-yl) 2-ethoxy-2,2-diphenylacetate is sourced from PubChem (CID 177225077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).