tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate

C14H19NO4 — CID 91439989

IUPACtert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,17-18H,6-8H2,1-3H3
InChIKeyCDWPUDSOQZIDHQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate

tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate (PubChem CID 91439989) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate
PubChem CID91439989
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nametert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,17-18H,6-8H2,1-3H3
InChIKeyCDWPUDSOQZIDHQ-UHFFFAOYSA-N
XLogP1.90
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
2-Butyl-4-methyl-4,5-dihydroisoindole-1,3-diol
CID 53925667
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
2-(Hydroxymethyl)-4,7-dihydroisoindole-1,3-diol
CID 53999655
2-(Oxiran-2-ylmethyl)-4,7-dihydroisoindole-1,3-diol
CID 54007112
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 54033337
4,7-Dimethylidene-2-(oxiran-2-ylmethyl)isoindole-1,3-diol
CID 54053900
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate?
The IUPAC name of tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate (CID 91439989) is tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate is CC(C)(C)OC(=O)Cn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate?
The InChIKey is CDWPUDSOQZIDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,17-18H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate?
tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate has a molecular weight of 265.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)acetate is sourced from PubChem (CID 91439989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).