ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

C10H15NO3 — CID 129379126

IUPACethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1C[C@H]2CC[C@H]1CC2=O
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)11-6-7-3-4-8(11)5-9(7)12/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyGCHPMCMRBLSVMZ-SFYZADRCSA-N
MW197.23 g/mol
LogP1.20
Rot. Bonds1

About ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 129379126) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID129379126
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1C[C@H]2CC[C@H]1CC2=O
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)11-6-7-3-4-8(11)5-9(7)12/h7-8H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyGCHPMCMRBLSVMZ-SFYZADRCSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 67270917
ethyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 84820035
methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
CID 23542378
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
ethyl 2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)acetate
CID 62739790
ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346840
ethyl (1R,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 58488104
ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 130543565
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 129379126) is ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)N1C[C@H]2CC[C@H]1CC2=O.
What is the InChIKey of ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is GCHPMCMRBLSVMZ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)11-6-7-3-4-8(11)5-9(7)12/h7-8H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 129379126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).