tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate

C11H17NO3 — CID 70185050

IUPACtert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCCC1=O
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13/h6,8H,4-5,7H2,1-3H3
InChIKeyHEFRHAIDHKQBEP-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.45
Rot. Bonds

About tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate

tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate (PubChem CID 70185050) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
PubChem CID70185050
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCCCC1=O
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13/h6,8H,4-5,7H2,1-3H3
InChIKeyHEFRHAIDHKQBEP-UHFFFAOYSA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate (CID 70185050) is tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CCCCC1=O.
What is the InChIKey of tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate?
The InChIKey is HEFRHAIDHKQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(12)13/h6,8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate?
tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate is sourced from PubChem (CID 70185050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).