ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

C24H27NO3 — CID 122227062

IUPACethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO3/c1-2-28-24(27)21-16-10-5-11-17-25(18-19-12-6-3-7-13-19)23(26)22(21)20-14-8-4-9-15-20/h3-4,6-10,12-16,21-22H,2,5,11,17-18H2,1H3/b16-10+/t21-,22+/m0/s1
InChIKeyAUFDNPXCGHIXDL-XAYCBPNJSA-N
MW377.48 g/mol
LogP4.33
Rot. Bonds5

About ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (PubChem CID 122227062) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.

Molecular Properties

Compound Nameethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
PubChem CID122227062
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nameethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO3/c1-2-28-24(27)21-16-10-5-11-17-25(18-19-12-6-3-7-13-19)23(26)22(21)20-14-8-4-9-15-20/h3-4,6-10,12-16,21-22H,2,5,11,17-18H2,1H3/b16-10+/t21-,22+/m0/s1
InChIKeyAUFDNPXCGHIXDL-XAYCBPNJSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate with MolForge

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Related Compounds

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ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
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ethyl (3aS,4R,7S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,6-dioxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-7-carboxylate
CID 132537026

Frequently Asked Questions

What is the IUPAC name of ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The IUPAC name of ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (CID 122227062) is ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.
What is the SMILES notation for ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The canonical SMILES for ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is CCOC(=O)[C@H]1/C=C/CCCN(Cc2ccccc2)C(=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The InChIKey is AUFDNPXCGHIXDL-XAYCBPNJSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-28-24(27)21-16-10-5-11-17-25(18-19-12-6-3-7-13-19)23(26)22(21)20-14-8-4-9-15-20/h3-4,6-10,12-16,21-22H,2,5,11,17-18H2,1H3/b16-10+/t21-,22+/m0/s1.
What are the key properties of ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is sourced from PubChem (CID 122227062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).