3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate

C13H19NO4 — CID 22902224

IUPAC3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate
SMILESCCOC(=O)C12CC=CCC1CN(C(=O)OC)C2
InChIInChI=1S/C13H19NO4/c1-3-18-11(15)13-7-5-4-6-10(13)8-14(9-13)12(16)17-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyKQQMNSVOSHKFHL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.58
Rot. Bonds2

About 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate

3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate (PubChem CID 22902224) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate.

Molecular Properties

Compound Name3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate
PubChem CID22902224
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate
SMILESCCOC(=O)C12CC=CCC1CN(C(=O)OC)C2
InChIInChI=1S/C13H19NO4/c1-3-18-11(15)13-7-5-4-6-10(13)8-14(9-13)12(16)17-2/h4-5,10H,3,6-9H2,1-2H3
InChIKeyKQQMNSVOSHKFHL-UHFFFAOYSA-N
XLogP1.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
methyl 3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
CID 122140212
methyl (3S)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
CID 125142880
methyl (3R)-3-fluoro-1-[(1R,6R)-6-methylcyclohex-3-ene-1-carbonyl]pyrrolidine-3-carboxylate
CID 125142881
Butyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692052
3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate
CID 22902220
2-O-tert-butyl 4-O-ethyl 1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 53976656
1-O-tert-butyl 3-O-methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-1,3-dicarboxylate
CID 67678241
2-methoxycarbonyl-3,4,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
CID 70346246
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,6,7,7a-tetrahydro-1H-isoindole-3a-carboxylic acid
CID 142647218
2-O-tert-butyl 4-O-ethyl 5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-2,4-dicarboxylate
CID 145825113
Butyl 4-[(ethoxycarbonylamino)methyl]-1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylate
CID 153759961

Frequently Asked Questions

What is the IUPAC name of 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate?
The IUPAC name of 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate (CID 22902224) is 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate.
What is the SMILES notation for 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate?
The canonical SMILES for 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate is CCOC(=O)C12CC=CCC1CN(C(=O)OC)C2.
What is the InChIKey of 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate?
The InChIKey is KQQMNSVOSHKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-18-11(15)13-7-5-4-6-10(13)8-14(9-13)12(16)17-2/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate?
3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-O-ethyl 2-O-methyl 3,4,7,7a-tetrahydro-1H-isoindole-2,3a-dicarboxylate is sourced from PubChem (CID 22902224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).