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

C12H15NO2 — CID 42177125

IUPAC3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
SMILESO=C([O-])CC[NH+]1CCc2ccccc2C1
InChIInChI=1S/C12H15NO2/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2,(H,14,15)
InChIKeyITBODVOTGPHBBW-UHFFFAOYSA-N
MW205.26 g/mol
LogP-1.23
Rot. Bonds3

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

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate (PubChem CID 42177125) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
PubChem CID42177125
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
SMILESO=C([O-])CC[NH+]1CCc2ccccc2C1
InChIInChI=1S/C12H15NO2/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2,(H,14,15)
InChIKeyITBODVOTGPHBBW-UHFFFAOYSA-N
XLogP-1.23
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride
CID 172867465
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42180902
1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
CID 110176959
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119612
1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 6953992
3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propanoate
CID 7059197
N-tert-butyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2260815
1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea
CID 7345873
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
CID 2333239
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
The IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate (CID 42177125) is 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
The canonical SMILES for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate is O=C([O-])CC[NH+]1CCc2ccccc2C1.
What is the InChIKey of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
The InChIKey is ITBODVOTGPHBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2,(H,14,15).
What are the key properties of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate?
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate has a molecular weight of 205.26 g/mol, XLogP of -1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate is sourced from PubChem (CID 42177125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).