2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate

C14H19NO2 — CID 42180902

IUPAC2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
SMILESCC(C)(C[NH+]1CCc2ccccc2C1)C(=O)[O-]
InChIInChI=1S/C14H19NO2/c1-14(2,13(16)17)10-15-8-7-11-5-3-4-6-12(11)9-15/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKeyZBPZZTNFWRAIFV-UHFFFAOYSA-N
MW233.31 g/mol
LogP-0.60
Rot. Bonds3

About 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate

2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate (PubChem CID 42180902) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
PubChem CID42180902
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
SMILESCC(C)(C[NH+]1CCc2ccccc2C1)C(=O)[O-]
InChIInChI=1S/C14H19NO2/c1-14(2,13(16)17)10-15-8-7-11-5-3-4-6-12(11)9-15/h3-6H,7-10H2,1-2H3,(H,16,17)
InChIKeyZBPZZTNFWRAIFV-UHFFFAOYSA-N
XLogP-0.60
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2260815
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate
CID 42206463
methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride
CID 172867465
3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42229870
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
CID 110176959
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
CID 2333239

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
The IUPAC name of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate (CID 42180902) is 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate.
What is the SMILES notation for 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
The canonical SMILES for 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate is CC(C)(C[NH+]1CCc2ccccc2C1)C(=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
The InChIKey is ZBPZZTNFWRAIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,13(16)17)10-15-8-7-11-5-3-4-6-12(11)9-15/h3-6H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate has a molecular weight of 233.31 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate is sourced from PubChem (CID 42180902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).