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

C16H21NO3 — CID 11425842

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1
InChIInChI=1S/C16H21NO3/c1-17-12-6-7-13(17)10-15(9-12)20-16(18)11-4-3-5-14(8-11)19-2/h3-5,8,12-13,15H,6-7,9-10H2,1-2H3/t12-,13+,15?
InChIKeyWMUWYYDGGJNLQQ-NNQSOWQGSA-N
MW275.35 g/mol
LogP2.48
Rot. Bonds3

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

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate (PubChem CID 11425842) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
PubChem CID11425842
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1
InChIInChI=1S/C16H21NO3/c1-17-12-6-7-13(17)10-15(9-12)20-16(18)11-4-3-5-14(8-11)19-2/h3-5,8,12-13,15H,6-7,9-10H2,1-2H3/t12-,13+,15?
InChIKeyWMUWYYDGGJNLQQ-NNQSOWQGSA-N
XLogP2.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Tropanserin
CID 68600
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
Convolamine
CID 420422
8-Methyl-8-oxido-8-azabicyclo[3.2.1]oct-3-yl 3,4-dimethoxybenzoate
CID 4384008
Merresectine A
CID 11276989
(8-Methyl-8-azabicyclo[3.2.1]oct-3-YL) 3,4-dimethoxybenzoate
CID 933131
Benzoyltropein
CID 10834
Phyllalbine
CID 443007
3-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 49865733
Endo-3-(8-phenethyl-8-azabicyclo[3.2.1]octan-3-yloxy)benzamide
CID 52941462
3-[[(1R,5S)-8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52943162

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate (CID 11425842) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c1.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate?
The InChIKey is WMUWYYDGGJNLQQ-NNQSOWQGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-6-7-13(17)10-15(9-12)20-16(18)11-4-3-5-14(8-11)19-2/h3-5,8,12-13,15H,6-7,9-10H2,1-2H3/t12-,13+,15?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate has a molecular weight of 275.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate is sourced from PubChem (CID 11425842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).