1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate

C15H25NO4 — CID 22645295

IUPAC1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate
SMILESCCOC(=O)C1C/C=C\CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)12-9-7-6-8-10-16(11-12)14(18)20-15(2,3)4/h6-7,12H,5,8-11H2,1-4H3/b7-6-
InChIKeyXQRXNYUXHZDQIO-SREVYHEPSA-N
MW283.37 g/mol
LogP2.75
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate (PubChem CID 22645295) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate
PubChem CID22645295
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate
SMILESCCOC(=O)C1C/C=C\CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-5-19-13(17)12-9-7-6-8-10-16(11-12)14(18)20-15(2,3)4/h6-7,12H,5,8-11H2,1-4H3/b7-6-
InChIKeyXQRXNYUXHZDQIO-SREVYHEPSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate (CID 22645295) is 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate is CCOC(=O)C1C/C=C\CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate?
The InChIKey is XQRXNYUXHZDQIO-SREVYHEPSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-19-13(17)12-9-7-6-8-10-16(11-12)14(18)20-15(2,3)4/h6-7,12H,5,8-11H2,1-4H3/b7-6-.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1,3-dicarboxylate is sourced from PubChem (CID 22645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).