methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C19H24ClNO6 — CID 45261446

IUPACmethyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)CN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2.Cl
InChIInChI=1S/C19H23NO6.ClH/c1-24-16(21)11-20-13-8-9-14(20)17(19(23)25-2)15(10-13)26-18(22)12-6-4-3-5-7-12;/h3-7,13-15,17H,8-11H2,1-2H3;1H
InChIKeyXIVLEIXWTBKLOF-UHFFFAOYSA-N
MW397.86 g/mol
LogP1.83
Rot. Bonds5

About methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 45261446) has the molecular formula C19H24ClNO6 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID45261446
Molecular FormulaC19H24ClNO6
Molecular Weight397.86 g/mol
Exact Mass397.13
IUPAC Namemethyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)CN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2.Cl
InChIInChI=1S/C19H23NO6.ClH/c1-24-16(21)11-20-13-8-9-14(20)17(19(23)25-2)15(10-13)26-18(22)12-6-4-3-5-7-12;/h3-7,13-15,17H,8-11H2,1-2H3;1H
InChIKeyXIVLEIXWTBKLOF-UHFFFAOYSA-N
XLogP1.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 45261446) is methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COC(=O)CN1C2CCC1C(C(=O)OC)C(OC(=O)c1ccccc1)C2.Cl.
What is the InChIKey of methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is XIVLEIXWTBKLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6.ClH/c1-24-16(21)11-20-13-8-9-14(20)17(19(23)25-2)15(10-13)26-18(22)12-6-4-3-5-7-12;/h3-7,13-15,17H,8-11H2,1-2H3;1H.
What are the key properties of methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyloxy-8-(2-methoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 45261446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).