5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane

C13H21NO2 — CID 106352863

IUPAC5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane
SMILESCC(C)(C)C1CCOC(c2ccoc2)CN1
InChIInChI=1S/C13H21NO2/c1-13(2,3)12-5-7-16-11(8-14-12)10-4-6-15-9-10/h4,6,9,11-12,14H,5,7-8H2,1-3H3
InChIKeyJXMBMJADGVZXMZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.75
Rot. Bonds1

About 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane

5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane (PubChem CID 106352863) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane.

Molecular Properties

Compound Name5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane
PubChem CID106352863
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane
SMILESCC(C)(C)C1CCOC(c2ccoc2)CN1
InChIInChI=1S/C13H21NO2/c1-13(2,3)12-5-7-16-11(8-14-12)10-4-6-15-9-10/h4,6,9,11-12,14H,5,7-8H2,1-3H3
InChIKeyJXMBMJADGVZXMZ-UHFFFAOYSA-N
XLogP2.75
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane?
The IUPAC name of 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane (CID 106352863) is 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane.
What is the SMILES notation for 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane?
The canonical SMILES for 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane is CC(C)(C)C1CCOC(c2ccoc2)CN1.
What is the InChIKey of 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane?
The InChIKey is JXMBMJADGVZXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)12-5-7-16-11(8-14-12)10-4-6-15-9-10/h4,6,9,11-12,14H,5,7-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane?
5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane has a molecular weight of 223.32 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(furan-3-yl)-1,4-oxazepane is sourced from PubChem (CID 106352863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).