(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium

C17H21NO4 — CID 59920105

IUPAC(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium
SMILESCN1C2CCC1C(C[OH+][C-]=O)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C17H21NO4/c1-18-13-7-8-15(18)14(10-21-11-19)16(9-13)22-17(20)12-5-3-2-4-6-12/h2-6,13-16,21H,7-10H2,1H3
InChIKeyDGPDGFUWVGTWIN-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.29
Rot. Bonds5

About (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium

(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium (PubChem CID 59920105) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium.

Molecular Properties

Compound Name(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium
PubChem CID59920105
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium
SMILESCN1C2CCC1C(C[OH+][C-]=O)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C17H21NO4/c1-18-13-7-8-15(18)14(10-21-11-19)16(9-13)22-17(20)12-5-3-2-4-6-12/h2-6,13-16,21H,7-10H2,1H3
InChIKeyDGPDGFUWVGTWIN-UHFFFAOYSA-N
XLogP1.29
TPSA59.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[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
(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
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
(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
1,1,2,2,2-pentadeuterioethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165340290
[(1S,2S,3S,6R,8R)-11-methyl-5-oxa-11-azatricyclo[6.2.1.02,6]undecan-3-yl] benzoate
CID 10541291

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium?
The IUPAC name of (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium (CID 59920105) is (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium.
What is the SMILES notation for (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium?
The canonical SMILES for (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium is CN1C2CCC1C(C[OH+][C-]=O)C(OC(=O)c1ccccc1)C2.
What is the InChIKey of (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium?
The InChIKey is DGPDGFUWVGTWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18-13-7-8-15(18)14(10-21-11-19)16(9-13)22-17(20)12-5-3-2-4-6-12/h2-6,13-16,21H,7-10H2,1H3.
What are the key properties of (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium?
(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium has a molecular weight of 303.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl-(oxomethyl)oxidanium is sourced from PubChem (CID 59920105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).