tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate

C18H23NO3 — CID 135086785

IUPACtert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(16(19)20)13-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/b15-13+
InChIKeyZTJQTSHIRQFAAH-FYWRMAATSA-N
MW301.39 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate

tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate (PubChem CID 135086785) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate
PubChem CID135086785
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C18H23NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(16(19)20)13-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/b15-13+
InChIKeyZTJQTSHIRQFAAH-FYWRMAATSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate (CID 135086785) is tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate?
The InChIKey is ZTJQTSHIRQFAAH-FYWRMAATSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(16(19)20)13-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3/b15-13+.
What are the key properties of tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate?
tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-benzylidene-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 135086785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).