methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C13H17NO2 — CID 10955041

IUPACmethyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
InChIKeyLGCHTHNCFDGWBW-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.61
Rot. Bonds3

About methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate

methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 10955041) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID10955041
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
InChIKeyLGCHTHNCFDGWBW-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109024565
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 63028394

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 10955041) is methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate is COC(=O)CCN1CCc2ccccc2C1.
What is the InChIKey of methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is LGCHTHNCFDGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3.
What are the key properties of methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 219.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 10955041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).