tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate

C13H21NO3 — CID 87589381

IUPACtert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C(=C/C=O)CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-4-5-11(6-9-14)7-10-15/h7,10H,4-6,8-9H2,1-3H3/b11-7-
InChIKeyJOTZOIYRYKDIIS-XFFZJAGNSA-N
MW239.31 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate

tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate (PubChem CID 87589381) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
PubChem CID87589381
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC/C(=C/C=O)CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-4-5-11(6-9-14)7-10-15/h7,10H,4-6,8-9H2,1-3H3/b11-7-
InChIKeyJOTZOIYRYKDIIS-XFFZJAGNSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
CID 70838203
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
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tert-butyl azacyclopentadecane-1-carboxylate
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tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
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tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate (CID 87589381) is tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C(=C/C=O)CC1.
What is the InChIKey of tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate?
The InChIKey is JOTZOIYRYKDIIS-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-4-5-11(6-9-14)7-10-15/h7,10H,4-6,8-9H2,1-3H3/b11-7-.
What are the key properties of tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate?
tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate is sourced from PubChem (CID 87589381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).