ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H11NO3Se — CID 11207380

IUPACethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C[Se][C@@H]2CC(=O)N12
InChIInChI=1S/C8H11NO3Se/c1-2-12-8(11)5-4-13-7-3-6(10)9(5)7/h5,7H,2-4H2,1H3/t5-,7-/m1/s1
InChIKeyVWDVSGCKKVFJCC-IYSWYEEDSA-N
MW248.14 g/mol
LogP-0.39
Rot. Bonds2

About ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate

ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11207380) has the molecular formula C8H11NO3Se and a molecular weight of 248.14 g/mol. Its IUPAC name is ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11207380
Molecular FormulaC8H11NO3Se
Molecular Weight248.14 g/mol
Exact Mass248.99
IUPAC Nameethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C[Se][C@@H]2CC(=O)N12
InChIInChI=1S/C8H11NO3Se/c1-2-12-8(11)5-4-13-7-3-6(10)9(5)7/h5,7H,2-4H2,1H3/t5-,7-/m1/s1
InChIKeyVWDVSGCKKVFJCC-IYSWYEEDSA-N
XLogP-0.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11402378
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 71374744
2-ethoxycarbonyl-6-oxopiperidine-1-carboxylic acid
CID 71186618
ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
CID 45118614
ethyl 1-formylpyrrolidine-2-carboxylate
CID 18469486
ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
CID 121013040
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11207380) is ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)[C@H]1C[Se][C@@H]2CC(=O)N12.
What is the InChIKey of ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VWDVSGCKKVFJCC-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H11NO3Se/c1-2-12-8(11)5-4-13-7-3-6(10)9(5)7/h5,7H,2-4H2,1H3/t5-,7-/m1/s1.
What are the key properties of ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate?
ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 248.14 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-7-oxo-4-selena-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11207380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).