tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate

C13H21NO2 — CID 156697226

IUPACtert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESC=C1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-9-10-5-7-11(8-6-10)14(9)12(15)16-13(2,3)4/h10-11H,1,5-8H2,2-4H3
InChIKeyQMMMBOCLDNAIED-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.31
Rot. Bonds

About tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 156697226) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID156697226
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESC=C1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-9-10-5-7-11(8-6-10)14(9)12(15)16-13(2,3)4/h10-11H,1,5-8H2,2-4H3
InChIKeyQMMMBOCLDNAIED-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 11369589
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 156697226) is tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate is C=C1C2CCC(CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QMMMBOCLDNAIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-10-5-7-11(8-6-10)14(9)12(15)16-13(2,3)4/h10-11H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 156697226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).