ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate

C12H17NO3 — CID 177452578

IUPACethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C1/CN(C(=O)OCC)[C@H]2C[C@@H]1CC2=O
InChIInChI=1S/C12H17NO3/c1-3-8-7-13(12(15)16-4-2)10-5-9(8)6-11(10)14/h3,9-10H,4-7H2,1-2H3/b8-3-/t9-,10+/m1/s1
InChIKeyAQUZWXINCOBZHW-IVIAJXKQSA-N
MW223.27 g/mol
LogP1.75
Rot. Bonds1

About ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate

ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 177452578) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID177452578
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC/C=C1/CN(C(=O)OCC)[C@H]2C[C@@H]1CC2=O
InChIInChI=1S/C12H17NO3/c1-3-8-7-13(12(15)16-4-2)10-5-9(8)6-11(10)14/h3,9-10H,4-7H2,1-2H3/b8-3-/t9-,10+/m1/s1
InChIKeyAQUZWXINCOBZHW-IVIAJXKQSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 84820035
ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 129379126
ethyl (2S)-2-(2-methylpropyl)-3-oxoazetidine-1-carboxylate
CID 10703159
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 3-oxo-2-(3-oxobutyl)piperidine-1-carboxylate
CID 11118192
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate (CID 177452578) is ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate is C/C=C1/CN(C(=O)OCC)[C@H]2C[C@@H]1CC2=O.
What is the InChIKey of ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is AQUZWXINCOBZHW-IVIAJXKQSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-8-7-13(12(15)16-4-2)10-5-9(8)6-11(10)14/h3,9-10H,4-7H2,1-2H3/b8-3-/t9-,10+/m1/s1.
What are the key properties of ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4E,5R)-4-ethylidene-7-oxo-2-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 177452578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).