3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid

C13H15NO4 — CID 56992670

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
SMILESO=C(O)CCOC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO4/c15-12(16)6-8-18-13(17)14-7-5-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2,(H,15,16)
InChIKeyFEOUOWGTTCSLSK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.66
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid

3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid (PubChem CID 56992670) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
PubChem CID56992670
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid
SMILESO=C(O)CCOC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H15NO4/c15-12(16)6-8-18-13(17)14-7-5-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2,(H,15,16)
InChIKeyFEOUOWGTTCSLSK-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
cyclohexanamine;4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66525483
(3-fluorophenyl)methyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66653977
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392650
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
aminomethyl 1,3-dihydroisoindole-2-carboxylate
CID 154463636
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid (CID 56992670) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid is O=C(O)CCOC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid?
The InChIKey is FEOUOWGTTCSLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)6-8-18-13(17)14-7-5-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2,(H,15,16).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propanoic acid is sourced from PubChem (CID 56992670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).