[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate

C20H27NO2 — CID 71101482

IUPAC[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
SMILESO=C(O[C@H]1CC2CCNCCC21)C1(c2ccccc2)CCCC1
InChIInChI=1S/C20H27NO2/c22-19(23-18-14-15-8-12-21-13-9-17(15)18)20(10-4-5-11-20)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,21H,4-5,8-14H2/t15?,17?,18-/m0/s1
InChIKeyUTHDIPAIOUFMEO-VJFUWPCTSA-N
MW313.44 g/mol
LogP3.43
Rot. Bonds3

About [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate

[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 71101482) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
PubChem CID71101482
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
SMILESO=C(O[C@H]1CC2CCNCCC21)C1(c2ccccc2)CCCC1
InChIInChI=1S/C20H27NO2/c22-19(23-18-14-15-8-12-21-13-9-17(15)18)20(10-4-5-11-20)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,21H,4-5,8-14H2/t15?,17?,18-/m0/s1
InChIKeyUTHDIPAIOUFMEO-VJFUWPCTSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523
[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70807097
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate
CID 90705729
[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 148803133
[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70929278
[(1R)-1-piperidin-4-ylethyl] 1-phenylcycloheptane-1-carboxylate
CID 71244251
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
CID 762162
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
CID 124776084
[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate
CID 143894034
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 53311181
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
CID 24987734

Frequently Asked Questions

What is the IUPAC name of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate (CID 71101482) is [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate is O=C(O[C@H]1CC2CCNCCC21)C1(c2ccccc2)CCCC1.
What is the InChIKey of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is UTHDIPAIOUFMEO-VJFUWPCTSA-N. The full InChI is InChI=1S/C20H27NO2/c22-19(23-18-14-15-8-12-21-13-9-17(15)18)20(10-4-5-11-20)16-6-2-1-3-7-16/h1-3,6-7,15,17-18,21H,4-5,8-14H2/t15?,17?,18-/m0/s1.
What are the key properties of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate?
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 71101482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).