ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C10H15NO3 — CID 12988802

IUPACethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC(O)C2
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8+,9?
InChIKeyBYBBEPFOPOVYQX-JVHMLUBASA-N
MW197.23 g/mol
LogP0.91
Rot. Bonds1

About ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 12988802) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID12988802
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC(O)C2
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8+,9?
InChIKeyBYBBEPFOPOVYQX-JVHMLUBASA-N
XLogP0.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 12988802) is ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CCOC(=O)N1[C@@H]2C=C[C@H]1CC(O)C2.
What is the InChIKey of ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is BYBBEPFOPOVYQX-JVHMLUBASA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h3-4,7-9,12H,2,5-6H2,1H3/t7-,8+,9?.
What are the key properties of ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 12988802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).