tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate

C10H16N2O4 — CID 170452721

IUPACtert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(=O)NC(=O)N1
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-8(14)6-4-5-7(13)12-9(15)11-6/h6H,4-5H2,1-3H3,(H2,11,12,13,15)
InChIKeyDOZPOJSMDDBMMC-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.32
Rot. Bonds1

About tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate

tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate (PubChem CID 170452721) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
PubChem CID170452721
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nametert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(=O)NC(=O)N1
InChIInChI=1S/C10H16N2O4/c1-10(2,3)16-8(14)6-4-5-7(13)12-9(15)11-6/h6H,4-5H2,1-3H3,(H2,11,12,13,15)
InChIKeyDOZPOJSMDDBMMC-UHFFFAOYSA-N
XLogP0.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate?
The IUPAC name of tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate (CID 170452721) is tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate?
The canonical SMILES for tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate is CC(C)(C)OC(=O)C1CCC(=O)NC(=O)N1.
What is the InChIKey of tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate?
The InChIKey is DOZPOJSMDDBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,3)16-8(14)6-4-5-7(13)12-9(15)11-6/h6H,4-5H2,1-3H3,(H2,11,12,13,15).
What are the key properties of tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate?
tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate is sourced from PubChem (CID 170452721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).