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

C22H25NO2 — CID 90679924

IUPACmethyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-25-22(24)19-14-18-12-13-20(21(19)17-10-6-3-7-11-17)23(18)15-16-8-4-2-5-9-16/h2-11,18-21H,12-15H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKeyYPWXCLJIHSHWFD-NCYKPQTJSA-N
MW335.45 g/mol
LogP4.00
Rot. Bonds4

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

methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 90679924) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID90679924
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-25-22(24)19-14-18-12-13-20(21(19)17-10-6-3-7-11-17)23(18)15-16-8-4-2-5-9-16/h2-11,18-21H,12-15H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKeyYPWXCLJIHSHWFD-NCYKPQTJSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 90679924) is methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@@H]1C[C@H]2CC[C@H]([C@H]1c1ccccc1)N2Cc1ccccc1.
What is the InChIKey of methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is YPWXCLJIHSHWFD-NCYKPQTJSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-22(24)19-14-18-12-13-20(21(19)17-10-6-3-7-11-17)23(18)15-16-8-4-2-5-9-16/h2-11,18-21H,12-15H2,1H3/t18-,19-,20-,21+/m1/s1.
What are the key properties of methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,5R)-8-benzyl-2-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 90679924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).