2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate

C16H25NO6 — CID 101100230

IUPAC2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)OC)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H25NO6/c1-16(2,3)23-15(20)17-8-9-6-7-10(17)12(14(19)22-5)11(9)13(18)21-4/h9-12H,6-8H2,1-5H3/t9-,10-,11+,12-/m0/s1
InChIKeyDROJHKXHHUWLFP-YFKTTZPYSA-N
MW327.38 g/mol
LogP1.59
Rot. Bonds2

About 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate

2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate (PubChem CID 101100230) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
PubChem CID101100230
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)OC)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H25NO6/c1-16(2,3)23-15(20)17-8-9-6-7-10(17)12(14(19)22-5)11(9)13(18)21-4/h9-12H,6-8H2,1-5H3/t9-,10-,11+,12-/m0/s1
InChIKeyDROJHKXHHUWLFP-YFKTTZPYSA-N
XLogP1.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
tert-butyl 6-amino-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 146675381
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052552
tert-butyl (1R,4R,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052623

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate (CID 101100230) is 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)OC)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate?
The InChIKey is DROJHKXHHUWLFP-YFKTTZPYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-16(2,3)23-15(20)17-8-9-6-7-10(17)12(14(19)22-5)11(9)13(18)21-4/h9-12H,6-8H2,1-5H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate?
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate is sourced from PubChem (CID 101100230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).