tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

C12H19NO3 — CID 97009666

IUPACtert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C(=O)C2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)10(14)6-8/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyTZFSRKZPRIJHFU-DTWKUNHWSA-N
MW225.29 g/mol
LogP1.97
Rot. Bonds

About tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 97009666) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID97009666
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C(=O)C2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)10(14)6-8/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyTZFSRKZPRIJHFU-DTWKUNHWSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl (1S,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 124566027
tert-butyl 3-thia-6-azabicyclo[3.2.2]nonane-6-carboxylate
CID 123254649
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 118876806
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 97009666) is tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C(=O)C2.
What is the InChIKey of tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is TZFSRKZPRIJHFU-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-7-8-4-5-9(13)10(14)6-8/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 97009666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).