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

C14H19NO5 — CID 54120412

IUPAC[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C14H19NO5/c1-2-12(17)20-8-9(16)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h2,9,16,18-19H,1,3-8H2
InChIKeyNNHMTGBYSZCQQZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.87
Rot. Bonds5

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

[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate (PubChem CID 54120412) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
PubChem CID54120412
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C14H19NO5/c1-2-12(17)20-8-9(16)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h2,9,16,18-19H,1,3-8H2
InChIKeyNNHMTGBYSZCQQZ-UHFFFAOYSA-N
XLogP0.87
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804
2-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
CID 54153329
[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 54222576
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetic acid
CID 54223909
2-[2-(Oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54240555
2-[2-(2-Hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54250504
2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54253502
2-(2,3-Dihydroxypropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54266379
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl prop-2-enoate
CID 54534582

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate (CID 54120412) is [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)Cn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
The InChIKey is NNHMTGBYSZCQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-12(17)20-8-9(16)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h2,9,16,18-19H,1,3-8H2.
What are the key properties of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate?
[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 54120412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).