1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C15H25NO5 — CID 11460758

IUPAC1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-15(2,3)21-14(19)16-11-8-10(17)6-5-9(11)7-12(16)13(18)20-4/h9-12,17H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyKXELZVKNSZOMAS-USZNOCQGSA-N
MW299.37 g/mol
LogP1.70
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 11460758) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID11460758
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-15(2,3)21-14(19)16-11-8-10(17)6-5-9(11)7-12(16)13(18)20-4/h9-12,17H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyKXELZVKNSZOMAS-USZNOCQGSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
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2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 11460758) is 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is KXELZVKNSZOMAS-USZNOCQGSA-N. The full InChI is InChI=1S/C15H25NO5/c1-15(2,3)21-14(19)16-11-8-10(17)6-5-9(11)7-12(16)13(18)20-4/h9-12,17H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 11460758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).