tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate

C13H24N4O3 — CID 123194670

IUPACtert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate
SMILES[H]/N=C(\O/C(C)=N/[H])N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N4O3/c1-10(14)19-11(15)16-6-5-7-17(9-8-16)12(18)20-13(2,3)4/h14-15H,5-9H2,1-4H3/b14-10+,15-11-
InChIKeyXKMREDLJQZKKPF-AIWUCEOPSA-N
MW284.36 g/mol
LogP1.88
Rot. Bonds

About tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate (PubChem CID 123194670) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate
PubChem CID123194670
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Nametert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate
SMILES[H]/N=C(\O/C(C)=N/[H])N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N4O3/c1-10(14)19-11(15)16-6-5-7-17(9-8-16)12(18)20-13(2,3)4/h14-15H,5-9H2,1-4H3/b14-10+,15-11-
InChIKeyXKMREDLJQZKKPF-AIWUCEOPSA-N
XLogP1.88
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-alumanyl-1,4-diazepane-1-carboxylate
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tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
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tert-butyl 4-(1-methylcyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate (CID 123194670) is tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate is [H]/N=C(\O/C(C)=N/[H])N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XKMREDLJQZKKPF-AIWUCEOPSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-10(14)19-11(15)16-6-5-7-17(9-8-16)12(18)20-13(2,3)4/h14-15H,5-9H2,1-4H3/b14-10+,15-11-.
What are the key properties of tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(C-ethanimidoyloxycarbonimidoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 123194670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).