tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate

C11H19NO3 — CID 21064050

IUPACtert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1COCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4/h1,5-8H2,2-4H3
InChIKeyUHNJPHHZWSDWHT-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.81
Rot. Bonds

About tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate

tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate (PubChem CID 21064050) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
PubChem CID21064050
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1COCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4/h1,5-8H2,2-4H3
InChIKeyUHNJPHHZWSDWHT-UHFFFAOYSA-N
XLogP1.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
CID 68522276
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457
tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
CID 89172844
tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
CID 162217455
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate (CID 21064050) is tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate is C=C1COCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate?
The InChIKey is UHNJPHHZWSDWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4/h1,5-8H2,2-4H3.
What are the key properties of tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate?
tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 21064050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).