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

C21H29NO2 — CID 71101523

IUPAC[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
SMILESO=C(O[C@H]1CC2CCNCCC21)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C21H29NO2/c23-20(24-19-15-16-9-13-22-14-10-18(16)19)21(11-5-2-6-12-21)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19,22H,2,5-6,9-15H2/t16?,18?,19-/m0/s1
InChIKeyIAIHZDXCZAGGBW-KVZIAJEVSA-N
MW327.47 g/mol
LogP3.82
Rot. Bonds3

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

[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate (PubChem CID 71101523) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
PubChem CID71101523
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
SMILESO=C(O[C@H]1CC2CCNCCC21)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C21H29NO2/c23-20(24-19-15-16-9-13-22-14-10-18(16)19)21(11-5-2-6-12-21)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19,22H,2,5-6,9-15H2/t16?,18?,19-/m0/s1
InChIKeyIAIHZDXCZAGGBW-KVZIAJEVSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
CID 71101482
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate?
The IUPAC name of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate (CID 71101523) is [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate?
The canonical SMILES for [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate is O=C(O[C@H]1CC2CCNCCC21)C1(c2ccccc2)CCCCC1.
What is the InChIKey of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate?
The InChIKey is IAIHZDXCZAGGBW-KVZIAJEVSA-N. The full InChI is InChI=1S/C21H29NO2/c23-20(24-19-15-16-9-13-22-14-10-18(16)19)21(11-5-2-6-12-21)17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19,22H,2,5-6,9-15H2/t16?,18?,19-/m0/s1.
What are the key properties of [(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate?
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.82, 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-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 71101523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).