3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid

C13H23NO4 — CID 81096702

IUPAC3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1CCC2(O)CCCCC2C1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-12(17,11(15)16)9-14-7-6-13(18)5-3-2-4-10(13)8-14/h10,17-18H,2-9H2,1H3,(H,15,16)
InChIKeyOZRZKRDSUYNSAD-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.45
Rot. Bonds3

About 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid

3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid (PubChem CID 81096702) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
PubChem CID81096702
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1CCC2(O)CCCCC2C1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-12(17,11(15)16)9-14-7-6-13(18)5-3-2-4-10(13)8-14/h10,17-18H,2-9H2,1H3,(H,15,16)
InChIKeyOZRZKRDSUYNSAD-UHFFFAOYSA-N
XLogP0.45
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)hexanoic acid
CID 81098229
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
2-[2-ethyl-2-(sulfanylmethyl)butyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115193
2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102920
2-(5-sulfanylpentyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114952
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)ethyl]acetamide
CID 81115640
2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115723265
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
CID 81115110
2-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanoic acid
CID 81096611
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107504

Frequently Asked Questions

What is the IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid (CID 81096702) is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid is CC(O)(CN1CCC2(O)CCCCC2C1)C(=O)O.
What is the InChIKey of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OZRZKRDSUYNSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(17,11(15)16)9-14-7-6-13(18)5-3-2-4-10(13)8-14/h10,17-18H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid?
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 81096702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).