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

C13H21NO3 — CID 59945908

IUPAC2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid
SMILESCC(=O)C1C2CCCCC2CCN1CC(=O)O
InChIInChI=1S/C13H21NO3/c1-9(15)13-11-5-3-2-4-10(11)6-7-14(13)8-12(16)17/h10-11,13H,2-8H2,1H3,(H,16,17)
InChIKeyPFTBAWKYAGWNME-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.54
Rot. Bonds3

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

2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 59945908) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID59945908
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid
SMILESCC(=O)C1C2CCCCC2CCN1CC(=O)O
InChIInChI=1S/C13H21NO3/c1-9(15)13-11-5-3-2-4-10(11)6-7-14(13)8-12(16)17/h10-11,13H,2-8H2,1H3,(H,16,17)
InChIKeyPFTBAWKYAGWNME-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid (CID 59945908) is 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid is CC(=O)C1C2CCCCC2CCN1CC(=O)O.
What is the InChIKey of 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is PFTBAWKYAGWNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(15)13-11-5-3-2-4-10(11)6-7-14(13)8-12(16)17/h10-11,13H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid?
2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 239.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 59945908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).