tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate

C16H22N2O3 — CID 19347936

IUPACtert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)11-13(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,19)
InChIKeyOSBULKKZPYXARS-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate

tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate (PubChem CID 19347936) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
PubChem CID19347936
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)11-13(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,19)
InChIKeyOSBULKKZPYXARS-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate (CID 19347936) is tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(=O)CC1c1ccccc1.
What is the InChIKey of tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate?
The InChIKey is OSBULKKZPYXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)11-13(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate?
tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 19347936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).