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

C14H22N2O5 — CID 101232014

IUPACtert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-8-6-5-7-15(11(17)9-16)10-12(18)20-4/h5-6H,7-10H2,1-4H3/b6-5-
InChIKeyQRDLLXUUECKXSM-WAYWQWQTSA-N
MW298.34 g/mol
LogP0.79
Rot. Bonds2

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

tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 101232014) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID101232014
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nametert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-8-6-5-7-15(11(17)9-16)10-12(18)20-4/h5-6H,7-10H2,1-4H3/b6-5-
InChIKeyQRDLLXUUECKXSM-WAYWQWQTSA-N
XLogP0.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.79
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-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 101232014) is tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is COC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is QRDLLXUUECKXSM-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-8-6-5-7-15(11(17)9-16)10-12(18)20-4/h5-6H,7-10H2,1-4H3/b6-5-.
What are the key properties of tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (6Z)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.79, 2 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-methoxy-2-oxoethyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 101232014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).