2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate

C13H17NO4 — CID 54060804

IUPAC2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H17NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h2,16-17H,1,3-8H2
InChIKeyLZODOVBKBSYPHL-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.51
Rot. Bonds4

About 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate

2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate (PubChem CID 54060804) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
PubChem CID54060804
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H17NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h2,16-17H,1,3-8H2
InChIKeyLZODOVBKBSYPHL-UHFFFAOYSA-N
XLogP1.51
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate 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-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53789761
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) prop-2-enoate
CID 53944016
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate (CID 54060804) is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate is C=CC(=O)OCCn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate?
The InChIKey is LZODOVBKBSYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-11(15)18-8-7-14-12(16)9-5-3-4-6-10(9)13(14)17/h2,16-17H,1,3-8H2.
What are the key properties of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate?
2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate is sourced from PubChem (CID 54060804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).