2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H19NO4 — CID 60759835

IUPAC2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOCCC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H19NO4/c1-2-20-8-7-14(17)16-10-12-6-4-3-5-11(12)9-13(16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyFHKMYSLDZHUQEQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.45
Rot. Bonds5

About 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 60759835) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID60759835
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOCCC(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C15H19NO4/c1-2-20-8-7-14(17)16-10-12-6-4-3-5-11(12)9-13(16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyFHKMYSLDZHUQEQ-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(3-ethyl-4-methylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195713
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(3S)-2-[3-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125119871

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 60759835) is 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOCCC(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FHKMYSLDZHUQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-8-7-14(17)16-10-12-6-4-3-5-11(12)9-13(16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 60759835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).