ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate

C10H15NO3 — CID 57088496

IUPACethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate
SMILESCCOC(=O)C1CC/N=C\CC(=O)C1
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)8-3-5-11-6-4-9(12)7-8/h6,8H,2-5,7H2,1H3/b11-6-
InChIKeyZIIDLVMFWCBUFB-WDZFZDKYSA-N
MW197.23 g/mol
LogP0.99
Rot. Bonds2

About ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate

ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate (PubChem CID 57088496) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate
PubChem CID57088496
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate
SMILESCCOC(=O)C1CC/N=C\CC(=O)C1
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)8-3-5-11-6-4-9(12)7-8/h6,8H,2-5,7H2,1H3/b11-6-
InChIKeyZIIDLVMFWCBUFB-WDZFZDKYSA-N
XLogP0.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate?
The IUPAC name of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate (CID 57088496) is ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate?
The canonical SMILES for ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate is CCOC(=O)C1CC/N=C\CC(=O)C1.
What is the InChIKey of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate?
The InChIKey is ZIIDLVMFWCBUFB-WDZFZDKYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)8-3-5-11-6-4-9(12)7-8/h6,8H,2-5,7H2,1H3/b11-6-.
What are the key properties of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate?
ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3,4,5,7-tetrahydro-2H-azocine-4-carboxylate is sourced from PubChem (CID 57088496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).