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

C12H21NO2 — CID 43423269

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H21NO2/c1-9(12(14)15)13-7-6-10-4-2-3-5-11(10)8-13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyXZYNULJJVMCACD-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.97
Rot. Bonds2

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid (PubChem CID 43423269) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid
PubChem CID43423269
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H21NO2/c1-9(12(14)15)13-7-6-10-4-2-3-5-11(10)8-13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyXZYNULJJVMCACD-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid (CID 43423269) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid is CC(C(=O)O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid?
The InChIKey is XZYNULJJVMCACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(12(14)15)13-7-6-10-4-2-3-5-11(10)8-13/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)propanoic acid has a molecular weight of 211.30 g/mol, XLogP of 1.97, 2 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)propanoic acid is sourced from PubChem (CID 43423269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).