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

C23H33NO2 — CID 70807097

IUPAC[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCN1CCC2C[C@H](OC(=O)C3(c4ccccc4)CCCCCC3)C2CC1
InChIInChI=1S/C23H33NO2/c1-24-15-11-18-17-21(20(18)12-16-24)26-22(25)23(13-7-2-3-8-14-23)19-9-5-4-6-10-19/h4-6,9-10,18,20-21H,2-3,7-8,11-17H2,1H3/t18?,20?,21-/m0/s1
InChIKeyZRVGQIQPWDIDQU-MNLRITNHSA-N
MW355.52 g/mol
LogP4.55
Rot. Bonds3

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

[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 70807097) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID70807097
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
SMILESCN1CCC2C[C@H](OC(=O)C3(c4ccccc4)CCCCCC3)C2CC1
InChIInChI=1S/C23H33NO2/c1-24-15-11-18-17-21(20(18)12-16-24)26-22(25)23(13-7-2-3-8-14-23)19-9-5-4-6-10-19/h4-6,9-10,18,20-21H,2-3,7-8,11-17H2,1H3/t18?,20?,21-/m0/s1
InChIKeyZRVGQIQPWDIDQU-MNLRITNHSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
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-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclopentane-1-carboxylate
CID 71101482
[(8S)-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70929278
(1-methylpyrrolidin-3-yl) 1-phenylcyclopentane-1-carboxylate
CID 46213454
[(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
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
[(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
[(2R)-1-methylpiperidin-2-yl]methyl 1-phenylcyclohexane-1-carboxylate
CID 46213709
(1-methylpiperidin-4-yl) 1-(4-methylphenyl)cyclobutane-1-carboxylate
CID 23295066
(1-methylpiperidin-4-yl) 1-thiophen-3-ylcyclopentane-1-carboxylate
CID 54351072

Frequently Asked Questions

What is the IUPAC name of [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate (CID 70807097) is [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate is CN1CCC2C[C@H](OC(=O)C3(c4ccccc4)CCCCCC3)C2CC1.
What is the InChIKey of [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is ZRVGQIQPWDIDQU-MNLRITNHSA-N. The full InChI is InChI=1S/C23H33NO2/c1-24-15-11-18-17-21(20(18)12-16-24)26-22(25)23(13-7-2-3-8-14-23)19-9-5-4-6-10-19/h4-6,9-10,18,20-21H,2-3,7-8,11-17H2,1H3/t18?,20?,21-/m0/s1.
What are the key properties of [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate?
[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 70807097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).