2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate

C14H21NO5 — CID 11369589

IUPAC2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-10-6-5-8(11(15)16)7-9(10)12(17)19-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m0/s1
InChIKeyMUJXAHUUSCFVPP-IVZWLZJFSA-N
MW283.32 g/mol
LogP1.72
Rot. Bonds1

About 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate

2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate (PubChem CID 11369589) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
PubChem CID11369589
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-10-6-5-8(11(15)16)7-9(10)12(17)19-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m0/s1
InChIKeyMUJXAHUUSCFVPP-IVZWLZJFSA-N
XLogP1.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate 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 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
CID 124518300
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
tert-butyl (1S,4S,6R)-6-(4-bromophenyl)-3-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164585631
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate (CID 11369589) is 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2=O.
What is the InChIKey of 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate?
The InChIKey is MUJXAHUUSCFVPP-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-10-6-5-8(11(15)16)7-9(10)12(17)19-4/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m0/s1.
What are the key properties of 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate?
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate is sourced from PubChem (CID 11369589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).