tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate

C13H23NO3 — CID 70838203

IUPACtert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
SMILESCOC=C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(7-9-14)10-16-4/h10H,5-9H2,1-4H3
InChIKeyGIBZHLKDCLDGOI-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate

tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate (PubChem CID 70838203) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
PubChem CID70838203
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 4-(methoxymethylidene)azepane-1-carboxylate
SMILESCOC=C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(7-9-14)10-16-4/h10H,5-9H2,1-4H3
InChIKeyGIBZHLKDCLDGOI-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
CID 87589381
tert-butyl 7-(methoxymethylidene)-2-azaspiro[3.5]nonane-2-carboxylate
CID 170699661
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
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
CID 86661548
tert-butyl 4-(3-methoxypropylidene)piperidine-1-carboxylate
CID 143297474
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate (CID 70838203) is tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate is COC=C1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate?
The InChIKey is GIBZHLKDCLDGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-8-5-6-11(7-9-14)10-16-4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate?
tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethylidene)azepane-1-carboxylate is sourced from PubChem (CID 70838203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).