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

C13H17NO4 — CID 123447677

IUPAC2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCCc2c(O)[nH]c(O)c21
InChIInChI=1S/C13H17NO4/c1-2-10(15)18-7-6-8-4-3-5-9-11(8)13(17)14-12(9)16/h2,8,14,16-17H,1,3-7H2
InChIKeyTWWXZQLQGWJPKJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.97
Rot. Bonds4

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

2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate (PubChem CID 123447677) 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-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate
PubChem CID123447677
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC1CCCc2c(O)[nH]c(O)c21
InChIInChI=1S/C13H17NO4/c1-2-10(15)18-7-6-8-4-3-5-9-11(8)13(17)14-12(9)16/h2,8,14,16-17H,1,3-7H2
InChIKeyTWWXZQLQGWJPKJ-UHFFFAOYSA-N
XLogP1.97
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate (CID 123447677) is 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate is C=CC(=O)OCCC1CCCc2c(O)[nH]c(O)c21.
What is the InChIKey of 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate?
The InChIKey is TWWXZQLQGWJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-10(15)18-7-6-8-4-3-5-9-11(8)13(17)14-12(9)16/h2,8,14,16-17H,1,3-7H2.
What are the key properties of 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate?
2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5,6,7-tetrahydro-2H-isoindol-4-yl)ethyl prop-2-enoate is sourced from PubChem (CID 123447677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).