[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate

C15H17NO3 — CID 126652663

IUPAC[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
SMILESCN1C2CC(OC(=O)c3ccccc3)CC1[C@@H]1O[C@H]21
InChIInChI=1S/C15H17NO3/c1-16-11-7-10(8-12(16)14-13(11)19-14)18-15(17)9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10?,11?,12?,13-,14+
InChIKeyDUGUPYKZQLEWKA-ZRRUAHMRSA-N
MW259.30 g/mol
LogP1.46
Rot. Bonds2

About [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate

[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate (PubChem CID 126652663) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
PubChem CID126652663
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
SMILESCN1C2CC(OC(=O)c3ccccc3)CC1[C@@H]1O[C@H]21
InChIInChI=1S/C15H17NO3/c1-16-11-7-10(8-12(16)14-13(11)19-14)18-15(17)9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10?,11?,12?,13-,14+
InChIKeyDUGUPYKZQLEWKA-ZRRUAHMRSA-N
XLogP1.46
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylprop-2-enoate;hydrochloride
CID 46780466
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydroiodide
CID 87832466
[(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate
CID 124527192
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
bromomethane;(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
CID 23498230
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;propane
CID 175363706
bis([(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate);trihydrate;dihydrobromide
CID 138394166
hydron;[(1S,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;bromide
CID 137358056
ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate
CID 126668338
[(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide
CID 76962901
[(1S,3S,5R)-6-methyl-6-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 15102359
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid
CID 87374891

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate?
The IUPAC name of [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate (CID 126652663) is [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate.
What is the SMILES notation for [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate?
The canonical SMILES for [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate is CN1C2CC(OC(=O)c3ccccc3)CC1[C@@H]1O[C@H]21.
What is the InChIKey of [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate?
The InChIKey is DUGUPYKZQLEWKA-ZRRUAHMRSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-11-7-10(8-12(16)14-13(11)19-14)18-15(17)9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10?,11?,12?,13-,14+.
What are the key properties of [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate?
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate has a molecular weight of 259.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate is sourced from PubChem (CID 126652663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).