methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H25NO4 — CID 71142259

IUPACmethyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@H]2CCC1(c1ccccc1)N2C
InChIInChI=1S/C23H25NO4/c1-24-18-13-14-23(24,17-11-7-4-8-12-17)20(22(26)27-2)19(15-18)28-21(25)16-9-5-3-6-10-16/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20?,23?/m1/s1
InChIKeyPYLFYOJGKVRCMP-CQBQZOKZSA-N
MW379.46 g/mol
LogP3.39
Rot. Bonds4

About methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71142259) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71142259
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@H]2CCC1(c1ccccc1)N2C
InChIInChI=1S/C23H25NO4/c1-24-18-13-14-23(24,17-11-7-4-8-12-17)20(22(26)27-2)19(15-18)28-21(25)16-9-5-3-6-10-16/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20?,23?/m1/s1
InChIKeyPYLFYOJGKVRCMP-CQBQZOKZSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 71142259) is methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1[C@@H](OC(=O)c2ccccc2)C[C@H]2CCC1(c1ccccc1)N2C.
What is the InChIKey of methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PYLFYOJGKVRCMP-CQBQZOKZSA-N. The full InChI is InChI=1S/C23H25NO4/c1-24-18-13-14-23(24,17-11-7-4-8-12-17)20(22(26)27-2)19(15-18)28-21(25)16-9-5-3-6-10-16/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20?,23?/m1/s1.
What are the key properties of methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-benzoyloxy-8-methyl-1-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71142259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).