dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride

C13H20ClNO5 — CID 155893158

IUPACdimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C12CCCC(C(=O)OC)(CN(C)C1)C2=O.Cl
InChIInChI=1S/C13H19NO5.ClH/c1-14-7-12(10(16)18-2)5-4-6-13(8-14,9(12)15)11(17)19-3;/h4-8H2,1-3H3;1H
InChIKeyXSQHDTPNZRQFPJ-UHFFFAOYSA-N
MW305.76 g/mol
LogP0.43
Rot. Bonds2

About dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride

dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride (PubChem CID 155893158) has the molecular formula C13H20ClNO5 and a molecular weight of 305.76 g/mol. Its IUPAC name is dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
PubChem CID155893158
Molecular FormulaC13H20ClNO5
Molecular Weight305.76 g/mol
Exact Mass305.10
IUPAC Namedimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
SMILESCOC(=O)C12CCCC(C(=O)OC)(CN(C)C1)C2=O.Cl
InChIInChI=1S/C13H19NO5.ClH/c1-14-7-12(10(16)18-2)5-4-6-13(8-14,9(12)15)11(17)19-3;/h4-8H2,1-3H3;1H
InChIKeyXSQHDTPNZRQFPJ-UHFFFAOYSA-N
XLogP0.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride 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

dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
CID 15827639
ethane;methyl 2-methyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
CID 142505312
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl 1-(1,2,3,6-tetrahydropyridin-4-yl)cyclobutane-1-carboxylate;hydrochloride
CID 138040197
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 59175396
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
methyl 4-amino-1-methylpiperidine-4-carboxylate;hydrochloride
CID 21469156
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride (CID 155893158) is dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride is COC(=O)C12CCCC(C(=O)OC)(CN(C)C1)C2=O.Cl.
What is the InChIKey of dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride?
The InChIKey is XSQHDTPNZRQFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5.ClH/c1-14-7-12(10(16)18-2)5-4-6-13(8-14,9(12)15)11(17)19-3;/h4-8H2,1-3H3;1H.
What are the key properties of dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride?
dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride has a molecular weight of 305.76 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 155893158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).