[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate

C17H21NO3 — CID 10541291

IUPAC[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate
SMILESCN1[C@@H]2CC[C@H]1[C@H]1[C@@H](C2)OC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-18-12-7-8-13(18)16-14(9-12)20-10-15(16)21-17(19)11-5-3-2-4-6-11/h2-6,12-16H,7-10H2,1H3/t12-,13+,14-,15-,16+/m1/s1
InChIKeyUETJHIMFLRQTRK-JKJDWNRSSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds2

About [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate

[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate (PubChem CID 10541291) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate
PubChem CID10541291
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate
SMILESCN1[C@@H]2CC[C@H]1[C@H]1[C@@H](C2)OC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-18-12-7-8-13(18)16-14(9-12)20-10-15(16)21-17(19)11-5-3-2-4-6-11/h2-6,12-16H,7-10H2,1H3/t12-,13+,14-,15-,16+/m1/s1
InChIKeyUETJHIMFLRQTRK-JKJDWNRSSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-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
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
[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
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
CID 87317016
CID 87317016
[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride
CID 54598419
(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
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium
CID 59920105
1,1,2,2,2-pentadeuterioethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165340290

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate?
The IUPAC name of [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate (CID 10541291) is [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate.
What is the SMILES notation for [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate?
The canonical SMILES for [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate is CN1[C@@H]2CC[C@H]1[C@H]1[C@@H](C2)OC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate?
The InChIKey is UETJHIMFLRQTRK-JKJDWNRSSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18-12-7-8-13(18)16-14(9-12)20-10-15(16)21-17(19)11-5-3-2-4-6-11/h2-6,12-16H,7-10H2,1H3/t12-,13+,14-,15-,16+/m1/s1.
What are the key properties of [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate?
[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate has a molecular weight of 287.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate is sourced from PubChem (CID 10541291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).