tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate

C12H21NO3 — CID 172514381

IUPACtert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate
SMILESC=CC1CCOCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-10-6-8-15-9-7-13(10)11(14)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyFMUGPQIZTXRTFA-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.20
Rot. Bonds1

About tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate

tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate (PubChem CID 172514381) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate
PubChem CID172514381
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate
SMILESC=CC1CCOCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-10-6-8-15-9-7-13(10)11(14)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyFMUGPQIZTXRTFA-UHFFFAOYSA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate (CID 172514381) is tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate is C=CC1CCOCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate?
The InChIKey is FMUGPQIZTXRTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-10-6-8-15-9-7-13(10)11(14)16-12(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate?
tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethenyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 172514381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).