ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate

C19H23NO4 — CID 12706040

IUPACethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](CC)[C@@]1(c1ccccc1)N=C(OCC)C2=O
InChIInChI=1S/C19H23NO4/c1-4-13-12-18(17(22)24-6-3)15(21)16(23-5-2)20-19(13,18)14-10-8-7-9-11-14/h7-11,13H,4-6,12H2,1-3H3/t13-,18-,19+/m1/s1
InChIKeyRBJPCEGUGNXZLP-ZNOIYHFQSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds5

About ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate

ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate (PubChem CID 12706040) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate
PubChem CID12706040
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](CC)[C@@]1(c1ccccc1)N=C(OCC)C2=O
InChIInChI=1S/C19H23NO4/c1-4-13-12-18(17(22)24-6-3)15(21)16(23-5-2)20-19(13,18)14-10-8-7-9-11-14/h7-11,13H,4-6,12H2,1-3H3/t13-,18-,19+/m1/s1
InChIKeyRBJPCEGUGNXZLP-ZNOIYHFQSA-N
XLogP2.88
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate?
The IUPAC name of ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate (CID 12706040) is ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate is CCOC(=O)[C@]12C[C@@H](CC)[C@@]1(c1ccccc1)N=C(OCC)C2=O.
What is the InChIKey of ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate?
The InChIKey is RBJPCEGUGNXZLP-ZNOIYHFQSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-13-12-18(17(22)24-6-3)15(21)16(23-5-2)20-19(13,18)14-10-8-7-9-11-14/h7-11,13H,4-6,12H2,1-3H3/t13-,18-,19+/m1/s1.
What are the key properties of ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate?
ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,7R)-3-ethoxy-7-ethyl-4-oxo-1-phenyl-2-azabicyclo[3.2.0]hept-2-ene-5-carboxylate is sourced from PubChem (CID 12706040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).