[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C21H29NO2 — CID 59179619

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)C1(c2ccccc2)CCCCCC1
InChIInChI=1S/C21H29NO2/c23-20(24-19-16-22-14-10-17(19)11-15-22)21(12-6-1-2-7-13-21)18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2/t19-/m0/s1
InChIKeyVOWQGVADNCNFKU-IBGZPJMESA-N
MW327.47 g/mol
LogP3.92
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 59179619) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID59179619
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)C1(c2ccccc2)CCCCCC1
InChIInChI=1S/C21H29NO2/c23-20(24-19-16-22-14-10-17(19)11-15-22)21(12-6-1-2-7-13-21)18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2/t19-/m0/s1
InChIKeyVOWQGVADNCNFKU-IBGZPJMESA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 59179619) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(O[C@H]1CN2CCC1CC2)C1(c2ccccc2)CCCCCC1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is VOWQGVADNCNFKU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO2/c23-20(24-19-16-22-14-10-17(19)11-15-22)21(12-6-1-2-7-13-21)18-8-4-3-5-9-18/h3-5,8-9,17,19H,1-2,6-7,10-16H2/t19-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 59179619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).