tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

C15H24N2O5 — CID 10805066

IUPACtert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C15H24N2O5/c1-5-21-13(19)11-16-8-6-7-9-17(10-12(16)18)14(20)22-15(2,3)4/h6-7H,5,8-11H2,1-4H3/b7-6-
InChIKeyMBNPFUQHNHTKDJ-SREVYHEPSA-N
MW312.37 g/mol
LogP1.18
Rot. Bonds3

About tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 10805066) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID10805066
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C15H24N2O5/c1-5-21-13(19)11-16-8-6-7-9-17(10-12(16)18)14(20)22-15(2,3)4/h6-7H,5,8-11H2,1-4H3/b7-6-
InChIKeyMBNPFUQHNHTKDJ-SREVYHEPSA-N
XLogP1.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 10805066) is tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is CCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is MBNPFUQHNHTKDJ-SREVYHEPSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-5-21-13(19)11-16-8-6-7-9-17(10-12(16)18)14(20)22-15(2,3)4/h6-7H,5,8-11H2,1-4H3/b7-6-.
What are the key properties of tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-4-(2-ethoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 10805066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).