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

C13H23NO2 — CID 43235135

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H23NO2/c1-2-12(13(15)16)14-8-7-10-5-3-4-6-11(10)9-14/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeySHKOKZAEDCGNCV-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid (PubChem CID 43235135) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid
PubChem CID43235135
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C13H23NO2/c1-2-12(13(15)16)14-8-7-10-5-3-4-6-11(10)9-14/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeySHKOKZAEDCGNCV-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
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)butanoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid (CID 43235135) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid is CCC(C(=O)O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid?
The InChIKey is SHKOKZAEDCGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-12(13(15)16)14-8-7-10-5-3-4-6-11(10)9-14/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 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)butanoic acid is sourced from PubChem (CID 43235135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).