1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate

C15H19NO4 — CID 91188259

IUPAC1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Cn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C15H19NO4/c1-9(2)15(19)20-10(3)8-16-13(17)11-6-4-5-7-12(11)14(16)18/h4,6,10,17-18H,1,5,7-8H2,2-3H3
InChIKeyDEBGCBBFPRQMHG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.37
Rot. Bonds4

About 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate

1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 91188259) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
PubChem CID91188259
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)Cn1c(O)c2c(c1O)CCC=C2
InChIInChI=1S/C15H19NO4/c1-9(2)15(19)20-10(3)8-16-13(17)11-6-4-5-7-12(11)14(16)18/h4,6,10,17-18H,1,5,7-8H2,2-3H3
InChIKeyDEBGCBBFPRQMHG-UHFFFAOYSA-N
XLogP2.37
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.37
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

2-methoxy-4,5-dihydroisoindole-1,3-diol
CID 54566838
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-[2-(2-methylprop-2-enoyloxy)propoxyperoxy]propan-2-yl 2-methylprop-2-enoate
CID 90187084
1-(4-methyl-2,3-dioxopiperazin-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 139972996
2-(2-methylprop-2-enoyloxy)propyl-phenylcarbamic acid
CID 23221364
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
trihydroxy-[2-(2-methylprop-2-enoyloxy)propyl]phosphanium
CID 154142538
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
propan-2-yl 2-methylprop-2-enoate
CID 146421311
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
CID 151732559
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate (CID 91188259) is 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Cn1c(O)c2c(c1O)CCC=C2.
What is the InChIKey of 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is DEBGCBBFPRQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(2)15(19)20-10(3)8-16-13(17)11-6-4-5-7-12(11)14(16)18/h4,6,10,17-18H,1,5,7-8H2,2-3H3.
What are the key properties of 1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate?
1-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 2.37, 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-dihydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 91188259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).