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

C13H21NO3 — CID 131746629

IUPACtert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESC[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-8-9-5-6-10(11(15)7-9)14(8)12(16)17-13(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyKYXZSSGNNSZYAP-BBBLOLIVSA-N
MW239.31 g/mol
LogP2.36
Rot. Bonds

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

tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 131746629) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID131746629
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESC[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-8-9-5-6-10(11(15)7-9)14(8)12(16)17-13(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyKYXZSSGNNSZYAP-BBBLOLIVSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 131746629) is tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is C[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KYXZSSGNNSZYAP-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-9-5-6-10(11(15)7-9)14(8)12(16)17-13(2,3)4/h8-10H,5-7H2,1-4H3/t8-,9-,10+/m1/s1.
What are the key properties of tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 131746629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).