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

C12H19NO3 — CID 11127978

IUPACethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@@H]1/C=C/CCCN(C)C(=O)C1
InChIInChI=1S/C12H19NO3/c1-3-16-12(15)10-7-5-4-6-8-13(2)11(14)9-10/h5,7,10H,3-4,6,8-9H2,1-2H3/b7-5+/t10-/m1/s1
InChIKeyKKVOTVWHQNHZGS-BREXMAIKSA-N
MW225.29 g/mol
LogP1.36
Rot. Bonds2

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

ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (PubChem CID 11127978) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.

Molecular Properties

Compound Nameethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
PubChem CID11127978
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@@H]1/C=C/CCCN(C)C(=O)C1
InChIInChI=1S/C12H19NO3/c1-3-16-12(15)10-7-5-4-6-8-13(2)11(14)9-10/h5,7,10H,3-4,6,8-9H2,1-2H3/b7-5+/t10-/m1/s1
InChIKeyKKVOTVWHQNHZGS-BREXMAIKSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
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 (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The IUPAC name of ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (CID 11127978) is ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.
What is the SMILES notation for ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The canonical SMILES for ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is CCOC(=O)[C@@H]1/C=C/CCCN(C)C(=O)C1.
What is the InChIKey of ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The InChIKey is KKVOTVWHQNHZGS-BREXMAIKSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-16-12(15)10-7-5-4-6-8-13(2)11(14)9-10/h5,7,10H,3-4,6,8-9H2,1-2H3/b7-5+/t10-/m1/s1.
What are the key properties of ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is sourced from PubChem (CID 11127978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).