[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

C25H25NO2 — CID 175291789

IUPAC[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@H]2CC(c3cccc4ccccc34)C[C@@H]1C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C25H25NO2/c1-26-20-14-19(22-13-7-11-17-8-5-6-12-21(17)22)15-23(26)24(16-20)28-25(27)18-9-3-2-4-10-18/h2-13,19-20,23-24H,14-16H2,1H3/t19?,20-,23+,24?/m0/s1
InChIKeyKWRSMAXDACJGJE-JYOBVWHVSA-N
MW371.48 g/mol
LogP5.02
Rot. Bonds3

About [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 175291789) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID175291789
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1[C@H]2CC(c3cccc4ccccc34)C[C@@H]1C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C25H25NO2/c1-26-20-14-19(22-13-7-11-17-8-5-6-12-21(17)22)15-23(26)24(16-20)28-25(27)18-9-3-2-4-10-18/h2-13,19-20,23-24H,14-16H2,1H3/t19?,20-,23+,24?/m0/s1
InChIKeyKWRSMAXDACJGJE-JYOBVWHVSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate with MolForge

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Related Compounds

(1S,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 6541386
[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 22898553
[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride
CID 54598419
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 91490352
(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium
CID 59920105
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 175291789) is [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is CN1[C@H]2CC(c3cccc4ccccc34)C[C@@H]1C(OC(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is KWRSMAXDACJGJE-JYOBVWHVSA-N. The full InChI is InChI=1S/C25H25NO2/c1-26-20-14-19(22-13-7-11-17-8-5-6-12-21(17)22)15-23(26)24(16-20)28-25(27)18-9-3-2-4-10-18/h2-13,19-20,23-24H,14-16H2,1H3/t19?,20-,23+,24?/m0/s1.
What are the key properties of [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 371.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 175291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).