2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H21NO5 — CID 86598902

IUPAC2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-8-5-7(6-9(8)15)10(14)11(16)18-4/h7-10,15H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1
InChIKeyXJWARUXLNARECD-JLIMGVALSA-N
MW271.31 g/mol
LogP0.92
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 86598902) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID86598902
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-8-5-7(6-9(8)15)10(14)11(16)18-4/h7-10,15H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1
InChIKeyXJWARUXLNARECD-JLIMGVALSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
(1S,3S,4R,6S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565067
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
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
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl 6-hydroxy-3-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118940566
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 86598902) is 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](O)[C@@H](C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is XJWARUXLNARECD-JLIMGVALSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2,3)19-12(17)14-8-5-7(6-9(8)15)10(14)11(16)18-4/h7-10,15H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 86598902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).