[2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate

C31H47NO5 — CID 175036057

IUPAC[2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1C(OC(=O)C(O)(c2ccccc2)C2CCCC2)CC12CCNCC2
InChIInChI=1S/C31H47NO5/c1-3-5-6-8-13-23(4-2)28(33)37-27-26(22-30(27)18-20-32-21-19-30)36-29(34)31(35,25-16-11-12-17-25)24-14-9-7-10-15-24/h7,9-10,14-15,23,25-27,32,35H,3-6,8,11-13,16-22H2,1-2H3
InChIKeyGIWCMAISMWSCOM-UHFFFAOYSA-N
MW513.72 g/mol
LogP5.66
Rot. Bonds12

About [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate

[2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate (PubChem CID 175036057) has the molecular formula C31H47NO5 and a molecular weight of 513.72 g/mol. Its IUPAC name is [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate.

Molecular Properties

Compound Name[2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
PubChem CID175036057
Molecular FormulaC31H47NO5
Molecular Weight513.72 g/mol
Exact Mass513.35
IUPAC Name[2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1C(OC(=O)C(O)(c2ccccc2)C2CCCC2)CC12CCNCC2
InChIInChI=1S/C31H47NO5/c1-3-5-6-8-13-23(4-2)28(33)37-27-26(22-30(27)18-20-32-21-19-30)36-29(34)31(35,25-16-11-12-17-25)24-14-9-7-10-15-24/h7,9-10,14-15,23,25-27,32,35H,3-6,8,11-13,16-22H2,1-2H3
InChIKeyGIWCMAISMWSCOM-UHFFFAOYSA-N
XLogP5.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-7-azaspiro[3.5]nonan-3-yl) 2-ethyloctanoate
CID 175376402
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11706365
[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate
CID 175025408
[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11570314
[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514
piperidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 134123321
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 3049102
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The IUPAC name of [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate (CID 175036057) is [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate.
What is the SMILES notation for [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The canonical SMILES for [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate is CCCCCCC(CC)C(=O)OC1C(OC(=O)C(O)(c2ccccc2)C2CCCC2)CC12CCNCC2.
What is the InChIKey of [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
The InChIKey is GIWCMAISMWSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO5/c1-3-5-6-8-13-23(4-2)28(33)37-27-26(22-30(27)18-20-32-21-19-30)36-29(34)31(35,25-16-11-12-17-25)24-14-9-7-10-15-24/h7,9-10,14-15,23,25-27,32,35H,3-6,8,11-13,16-22H2,1-2H3.
What are the key properties of [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate?
[2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate has a molecular weight of 513.72 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy-7-azaspiro[3.5]nonan-3-yl] 2-ethyloctanoate is sourced from PubChem (CID 175036057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).