phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C22H25NO2 — CID 46877989

IUPACphenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIInChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19-,20?,21?/m1/s1
InChIKeyHIQHQNWJRSNELD-IDGBJLRDSA-N
MW335.45 g/mol
LogP4.17
Rot. Bonds3

About phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877989) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namephenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877989
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namephenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIInChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19-,20?,21?/m1/s1
InChIKeyHIQHQNWJRSNELD-IDGBJLRDSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877989) is phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is Cc1ccc([C@H]2C[C@H]3CCC(C2C(=O)Oc2ccccc2)N3C)cc1.
What is the InChIKey of phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is HIQHQNWJRSNELD-IDGBJLRDSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3/t17-,19-,20?,21?/m1/s1.
What are the key properties of phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).