1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C20H27NO4 — CID 23074794

IUPAC1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-14(2)25-19(22)18-12-16-10-6-7-11-17(16)21(18)20(23)24-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3
InChIKeyPCSBMXUMZMFETE-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.91
Rot. Bonds4

About 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074794) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074794
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-14(2)25-19(22)18-12-16-10-6-7-11-17(16)21(18)20(23)24-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3
InChIKeyPCSBMXUMZMFETE-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074794) is 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CC(C)OC(=O)C1CC2CCCCC2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is PCSBMXUMZMFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-14(2)25-19(22)18-12-16-10-6-7-11-17(16)21(18)20(23)24-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-benzyl 2-O-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.91, 4 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-propan-2-yl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).