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

C19H32N2O5 — CID 10523063

IUPACtert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C19H32N2O5/c1-7-25-16(22)13-20-10-8-9-11-21(18(24)26-19(4,5)6)15(17(20)23)12-14(2)3/h8-9,14-15H,7,10-13H2,1-6H3/b9-8-/t15-/m0/s1
InChIKeyOODOXKVETMRQSK-CDNLZTBQSA-N
MW368.47 g/mol
LogP2.60
Rot. Bonds5

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

tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 10523063) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID10523063
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nametert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C19H32N2O5/c1-7-25-16(22)13-20-10-8-9-11-21(18(24)26-19(4,5)6)15(17(20)23)12-14(2)3/h8-9,14-15H,7,10-13H2,1-6H3/b9-8-/t15-/m0/s1
InChIKeyOODOXKVETMRQSK-CDNLZTBQSA-N
XLogP2.60
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.60
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 (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 10523063) is tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is CCOC(=O)CN1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C1=O.
What is the InChIKey of tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is OODOXKVETMRQSK-CDNLZTBQSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-7-25-16(22)13-20-10-8-9-11-21(18(24)26-19(4,5)6)15(17(20)23)12-14(2)3/h8-9,14-15H,7,10-13H2,1-6H3/b9-8-/t15-/m0/s1.
What are the key properties of tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6Z)-4-(2-ethoxy-2-oxoethyl)-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 10523063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).