2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid

C14H25NO2 — CID 43423270

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H25NO2/c1-10(2)13(14(16)17)15-8-7-11-5-3-4-6-12(11)9-15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyBPOCUKMMASKIHV-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.61
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid (PubChem CID 43423270) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid
PubChem CID43423270
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H25NO2/c1-10(2)13(14(16)17)15-8-7-11-5-3-4-6-12(11)9-15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyBPOCUKMMASKIHV-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic 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 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid (CID 43423270) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid?
The InChIKey is BPOCUKMMASKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)13(14(16)17)15-8-7-11-5-3-4-6-12(11)9-15/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 43423270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).