2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate

C16H25NO4 — CID 11346966

IUPAC2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate
SMILESCCOC(=O)C1C2=C(CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-14(18)13-12-9-7-6-8-11(12)10-17(13)15(19)21-16(2,3)4/h13H,5-10H2,1-4H3
InChIKeyOFFSUHFMTVKCDZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.04
Rot. Bonds2

About 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate (PubChem CID 11346966) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate
PubChem CID11346966
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate
SMILESCCOC(=O)C1C2=C(CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-5-20-14(18)13-12-9-7-6-8-11(12)10-17(13)15(19)21-16(2,3)4/h13H,5-10H2,1-4H3
InChIKeyOFFSUHFMTVKCDZ-UHFFFAOYSA-N
XLogP3.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-ethyl-5-methyl-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155935626
2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate
CID 11347402
1-O-tert-butyl 2-O-methyl (2S)-3-(4-hydroxybutyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 72164624
1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate
CID 101444906
1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 102236360
1-O-tert-butyl 2-O-methyl (2S)-4-methyl-3-undecyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 102236361

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate (CID 11346966) is 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate is CCOC(=O)C1C2=C(CCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate?
The InChIKey is OFFSUHFMTVKCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-20-14(18)13-12-9-7-6-8-11(12)10-17(13)15(19)21-16(2,3)4/h13H,5-10H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 1,3,4,5,6,7-hexahydroisoindole-1,2-dicarboxylate is sourced from PubChem (CID 11346966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).