phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H23NO2 — CID 22896972

IUPACphenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccccc1)C2
InChIInChI=1S/C21H23NO2/c1-22-16-12-13-19(22)20(18(14-16)15-8-4-2-5-9-15)21(23)24-17-10-6-3-7-11-17/h2-11,16,18-20H,12-14H2,1H3
InChIKeyAFYFVRFUDCLAKX-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.86
Rot. Bonds3

About phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896972) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namephenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896972
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namephenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccccc1)C2
InChIInChI=1S/C21H23NO2/c1-22-16-12-13-19(22)20(18(14-16)15-8-4-2-5-9-15)21(23)24-17-10-6-3-7-11-17/h2-11,16,18-20H,12-14H2,1H3
InChIKeyAFYFVRFUDCLAKX-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896972) is phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccccc1)C2.
What is the InChIKey of phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is AFYFVRFUDCLAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-22-16-12-13-19(22)20(18(14-16)15-8-4-2-5-9-15)21(23)24-17-10-6-3-7-11-17/h2-11,16,18-20H,12-14H2,1H3.
What are the key properties of phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).