2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid

C12H15NO6 — CID 123925313

IUPAC2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid
SMILESCC(C(=O)O)n1c(O)c2c(c1O)CC(C(=O)O)CC2
InChIInChI=1S/C12H15NO6/c1-5(11(16)17)13-9(14)7-3-2-6(12(18)19)4-8(7)10(13)15/h5-6,14-15H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyKFIKWSNYQNIFAX-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.73
Rot. Bonds3

About 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid

2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid (PubChem CID 123925313) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid
PubChem CID123925313
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid
SMILESCC(C(=O)O)n1c(O)c2c(c1O)CC(C(=O)O)CC2
InChIInChI=1S/C12H15NO6/c1-5(11(16)17)13-9(14)7-3-2-6(12(18)19)4-8(7)10(13)15/h5-6,14-15H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyKFIKWSNYQNIFAX-UHFFFAOYSA-N
XLogP0.73
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic 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

8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53997456
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 54020574
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid
CID 54093956
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetic acid
CID 54223909
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylbutanoic acid
CID 54300749
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoic acid
CID 54337244
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)acetic acid
CID 54340461
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 54355282
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 57110625

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid (CID 123925313) is 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid is CC(C(=O)O)n1c(O)c2c(c1O)CC(C(=O)O)CC2.
What is the InChIKey of 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid?
The InChIKey is KFIKWSNYQNIFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-5(11(16)17)13-9(14)7-3-2-6(12(18)19)4-8(7)10(13)15/h5-6,14-15H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid?
2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-5-carboxylic acid is sourced from PubChem (CID 123925313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).