3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C14H19NO2 — CID 97317221

IUPAC3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCC[C@H]1c2ccccc2CCN1CCC(=O)O
InChIInChI=1S/C14H19NO2/c1-2-13-12-6-4-3-5-11(12)7-9-15(13)10-8-14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyJHCXSPBNBNGBOI-ZDUSSCGKSA-N
MW233.31 g/mol
LogP2.47
Rot. Bonds4

About 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 97317221) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID97317221
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCC[C@H]1c2ccccc2CCN1CCC(=O)O
InChIInChI=1S/C14H19NO2/c1-2-13-12-6-4-3-5-11(12)7-9-15(13)10-8-14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyJHCXSPBNBNGBOI-ZDUSSCGKSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 97317221) is 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is CC[C@H]1c2ccccc2CCN1CCC(=O)O.
What is the InChIKey of 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is JHCXSPBNBNGBOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-13-12-6-4-3-5-11(12)7-9-15(13)10-8-14(16)17/h3-6,13H,2,7-10H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 97317221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).