2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate

C15H23NO4 — CID 68993805

IUPAC2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate
SMILESCOC(=O)C1C2CC=CCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-9-10-7-5-6-8-11(10)12(16)13(17)19-4/h5-6,10-12H,7-9H2,1-4H3
InChIKeyDRTWTCJWDYTJEK-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.36
Rot. Bonds1

About 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate (PubChem CID 68993805) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate
PubChem CID68993805
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate
SMILESCOC(=O)C1C2CC=CCC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-9-10-7-5-6-8-11(10)12(16)13(17)19-4/h5-6,10-12H,7-9H2,1-4H3
InChIKeyDRTWTCJWDYTJEK-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.36
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-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate (CID 68993805) is 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate is COC(=O)C1C2CC=CCC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate?
The InChIKey is DRTWTCJWDYTJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-9-10-7-5-6-8-11(10)12(16)13(17)19-4/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.36, 1 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-methyl 1,3,3a,4,7,7a-hexahydroisoindole-1,2-dicarboxylate is sourced from PubChem (CID 68993805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).