methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride

C17H22ClNO4 — CID 57397073

IUPACmethyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.[Cl-]
InChIInChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H
InChIKeyPIQVDUKEQYOJNR-UHFFFAOYSA-N
MW339.82 g/mol
LogP-2.55
Rot. Bonds3

About methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride

methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride (PubChem CID 57397073) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride
PubChem CID57397073
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Namemethyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride
SMILESCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.[Cl-]
InChIInChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H
InChIKeyPIQVDUKEQYOJNR-UHFFFAOYSA-N
XLogP-2.55
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 5-2.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoic acid;bis(methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);bis(methyl 3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate);dihydrate
CID 157301976
2-oxopropyl (2R,3S)-3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate
CID 59889745
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
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
[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
CID 135291147
methyl (5R)-3-benzoyloxy-6-methyl-6-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919714
(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 (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride?
The IUPAC name of methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride (CID 57397073) is methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride.
What is the SMILES notation for methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride?
The canonical SMILES for methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride is COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1[NH+]2C.[Cl-].
What is the InChIKey of methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride?
The InChIKey is PIQVDUKEQYOJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H.
What are the key properties of methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride?
methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride has a molecular weight of 339.82 g/mol, XLogP of -2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate chloride is sourced from PubChem (CID 57397073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).