2-tert-butyl-1,3-oxazepane

C9H19NO — CID 154614408

IUPAC2-tert-butyl-1,3-oxazepane
SMILESCC(C)(C)C1NCCCCO1
InChIInChI=1S/C9H19NO/c1-9(2,3)8-10-6-4-5-7-11-8/h8,10H,4-7H2,1-3H3
InChIKeyGBSAMDOADLWBBG-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.76
Rot. Bonds

About 2-tert-butyl-1,3-oxazepane

2-tert-butyl-1,3-oxazepane (PubChem CID 154614408) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-tert-butyl-1,3-oxazepane.

Molecular Properties

Compound Name2-tert-butyl-1,3-oxazepane
PubChem CID154614408
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name2-tert-butyl-1,3-oxazepane
SMILESCC(C)(C)C1NCCCCO1
InChIInChI=1S/C9H19NO/c1-9(2,3)8-10-6-4-5-7-11-8/h8,10H,4-7H2,1-3H3
InChIKeyGBSAMDOADLWBBG-UHFFFAOYSA-N
XLogP1.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-oxazepane?
The IUPAC name of 2-tert-butyl-1,3-oxazepane (CID 154614408) is 2-tert-butyl-1,3-oxazepane.
What is the SMILES notation for 2-tert-butyl-1,3-oxazepane?
The canonical SMILES for 2-tert-butyl-1,3-oxazepane is CC(C)(C)C1NCCCCO1.
What is the InChIKey of 2-tert-butyl-1,3-oxazepane?
The InChIKey is GBSAMDOADLWBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-9(2,3)8-10-6-4-5-7-11-8/h8,10H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3-oxazepane?
2-tert-butyl-1,3-oxazepane has a molecular weight of 157.26 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-oxazepane is sourced from PubChem (CID 154614408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).