1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate

C15H21NO4 — CID 90935864

IUPAC1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C15H21NO4/c1-9(2)15(19)20-10(3)8-16-13(17)11-6-4-5-7-12(11)14(16)18/h10,17-18H,1,4-8H2,2-3H3
InChIKeyVQSVFADYLHXWRJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.29
Rot. Bonds4

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

1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 90935864) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
PubChem CID90935864
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C15H21NO4/c1-9(2)15(19)20-10(3)8-16-13(17)11-6-4-5-7-12(11)14(16)18/h10,17-18H,1,4-8H2,2-3H3
InChIKeyVQSVFADYLHXWRJ-UHFFFAOYSA-N
XLogP2.29
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-hexylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53647463
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate (CID 90935864) is 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Cn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is VQSVFADYLHXWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)15(19)20-10(3)8-16-13(17)11-6-4-5-7-12(11)14(16)18/h10,17-18H,1,4-8H2,2-3H3.
What are the key properties of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 90935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).