tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate

C13H21NO3 — CID 145470367

IUPACtert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1OCCN(C(=O)OC(C)(C)C)C/C1=C/C
InChIInChI=1S/C13H21NO3/c1-6-11-9-14(7-8-16-10(11)2)12(15)17-13(3,4)5/h6H,2,7-9H2,1,3-5H3/b11-6-
InChIKeyUMUQLUNMGLVKLO-WDZFZDKYSA-N
MW239.31 g/mol
LogP2.71
Rot. Bonds

About tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate

tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate (PubChem CID 145470367) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate
PubChem CID145470367
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1OCCN(C(=O)OC(C)(C)C)C/C1=C/C
InChIInChI=1S/C13H21NO3/c1-6-11-9-14(7-8-16-10(11)2)12(15)17-13(3,4)5/h6H,2,7-9H2,1,3-5H3/b11-6-
InChIKeyUMUQLUNMGLVKLO-WDZFZDKYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate (CID 145470367) is tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate is C=C1OCCN(C(=O)OC(C)(C)C)C/C1=C/C.
What is the InChIKey of tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate?
The InChIKey is UMUQLUNMGLVKLO-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-11-9-14(7-8-16-10(11)2)12(15)17-13(3,4)5/h6H,2,7-9H2,1,3-5H3/b11-6-.
What are the key properties of tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate?
tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-6-ethylidene-7-methylidene-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 145470367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).