methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride

C12H20ClNO2 — CID 43829183

IUPACmethyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride
SMILESCOC(=O)C12CC3CCC1(C)C3(C)C[NH2+]2.[Cl-]
InChIInChI=1S/C12H19NO2.ClH/c1-10-7-13-12(9(14)15-3)6-8(10)4-5-11(10,12)2;/h8,13H,4-7H2,1-3H3;1H
InChIKeyHLRNNEPMGJCFAN-UHFFFAOYSA-N
MW245.75 g/mol
LogP-2.69
Rot. Bonds1

About methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride

methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride (PubChem CID 43829183) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride
PubChem CID43829183
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Namemethyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride
SMILESCOC(=O)C12CC3CCC1(C)C3(C)C[NH2+]2.[Cl-]
InChIInChI=1S/C12H19NO2.ClH/c1-10-7-13-12(9(14)15-3)6-8(10)4-5-11(10,12)2;/h8,13H,4-7H2,1-3H3;1H
InChIKeyHLRNNEPMGJCFAN-UHFFFAOYSA-N
XLogP-2.69
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 5-2.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride with MolForge

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Related Compounds

(1R,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate
CID 7140158
(1S,3R,6S,7R)-6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate
CID 23309987
methyl (1R,3R,6S,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
CID 98151666
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995
methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
CID 124676840
methyl (1S,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
CID 129413553
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride?
The IUPAC name of methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride (CID 43829183) is methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride.
What is the SMILES notation for methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride?
The canonical SMILES for methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride is COC(=O)C12CC3CCC1(C)C3(C)C[NH2+]2.[Cl-].
What is the InChIKey of methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride?
The InChIKey is HLRNNEPMGJCFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-10-7-13-12(9(14)15-3)6-8(10)4-5-11(10,12)2;/h8,13H,4-7H2,1-3H3;1H.
What are the key properties of methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride?
methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride has a molecular weight of 245.75 g/mol, XLogP of -2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethyl-4-azoniatricyclo[4.3.0.03,7]nonane-3-carboxylate chloride is sourced from PubChem (CID 43829183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).