2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate

C17H27NO4 — CID 11347402

IUPAC2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate
SMILESCCOC(=O)C1(C)C2=C(CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-6-21-14(19)17(5)13-10-8-7-9-12(13)11-18(17)15(20)22-16(2,3)4/h6-11H2,1-5H3
InChIKeyFWWCUBCYCGIIEM-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.43
Rot. Bonds2

About 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate (PubChem CID 11347402) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate
PubChem CID11347402
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate
SMILESCCOC(=O)C1(C)C2=C(CCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-6-21-14(19)17(5)13-10-8-7-9-12(13)11-18(17)15(20)22-16(2,3)4/h6-11H2,1-5H3
InChIKeyFWWCUBCYCGIIEM-UHFFFAOYSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate (CID 11347402) is 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate is CCOC(=O)C1(C)C2=C(CCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate?
The InChIKey is FWWCUBCYCGIIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-6-21-14(19)17(5)13-10-8-7-9-12(13)11-18(17)15(20)22-16(2,3)4/h6-11H2,1-5H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl 1-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.43, 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-methyl-4,5,6,7-tetrahydro-3H-isoindole-1,2-dicarboxylate is sourced from PubChem (CID 11347402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).