3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid

C34H43NO3 — CID 70187669

IUPAC3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C21H25NO.C13H18O2/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-11,18-21H,12-15H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyAKBZDLMKJKFXIL-UHFFFAOYSA-N
MW513.72 g/mol
LogP7.49
Rot. Bonds8

About 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid

3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 70187669) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID70187669
Molecular FormulaC34H43NO3
Molecular Weight513.72 g/mol
Exact Mass513.32
IUPAC Name3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C21H25NO.C13H18O2/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-11,18-21H,12-15H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyAKBZDLMKJKFXIL-UHFFFAOYSA-N
XLogP7.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid with MolForge

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Related Compounds

(1S,5R)-3-[(4-ethylphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10449632
(1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
CID 8584
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]benzonitrile
CID 10336882
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10088338
(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
CID 118984390
CID 169425922
CID 169425922
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 70187669) is 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is AKBZDLMKJKFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.C13H18O2/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-11,18-21H,12-15H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid?
3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 513.72 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 70187669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).