1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C21H29NO4 — CID 23074766

IUPAC1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-19(23)18-13-16-11-7-8-12-17(16)22(18)20(24)25-14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3
InChIKeyUOQAAUJAVUCJSO-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.30
Rot. Bonds3

About 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074766) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074766
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-19(23)18-13-16-11-7-8-12-17(16)22(18)20(24)25-14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3
InChIKeyUOQAAUJAVUCJSO-UHFFFAOYSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074766) is 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is UOQAAUJAVUCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)26-19(23)18-13-16-11-7-8-12-17(16)22(18)20(24)25-14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).