2-tert-butyl-1,4-oxazepan-3-one

C9H17NO2 — CID 175813772

IUPAC2-tert-butyl-1,4-oxazepan-3-one
SMILESCC(C)(C)C1OCCCNC1=O
InChIInChI=1S/C9H17NO2/c1-9(2,3)7-8(11)10-5-4-6-12-7/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyFTLXMSHSLKODEH-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds

About 2-tert-butyl-1,4-oxazepan-3-one

2-tert-butyl-1,4-oxazepan-3-one (PubChem CID 175813772) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-tert-butyl-1,4-oxazepan-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,4-oxazepan-3-one
PubChem CID175813772
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-tert-butyl-1,4-oxazepan-3-one
SMILESCC(C)(C)C1OCCCNC1=O
InChIInChI=1S/C9H17NO2/c1-9(2,3)7-8(11)10-5-4-6-12-7/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyFTLXMSHSLKODEH-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butylpyrrolidin-2-one
CID 23448210
(3S)-3,4-ditert-butyl-1,4-diazepan-2-one
CID 171587495
(2S,6R)-2-tert-butyl-6-phenylmorpholin-3-one
CID 69328798
3-trimethylsilylpiperidin-2-one
CID 46210483
3-methylazepan-2-one
CID 581216
2-hydroxymorpholin-3-one
CID 56625144
3-methyl-1,5,9-triazacyclododecane-2,4-dione
CID 66730143
3-[(4-tert-butylcyclohexyl)amino]piperidin-2-one
CID 62092650
3-tert-butyl-1,4-diazepane-2,5-dione
CID 64884066
2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine
CID 178178213
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-oxazepan-3-one?
The IUPAC name of 2-tert-butyl-1,4-oxazepan-3-one (CID 175813772) is 2-tert-butyl-1,4-oxazepan-3-one.
What is the SMILES notation for 2-tert-butyl-1,4-oxazepan-3-one?
The canonical SMILES for 2-tert-butyl-1,4-oxazepan-3-one is CC(C)(C)C1OCCCNC1=O.
What is the InChIKey of 2-tert-butyl-1,4-oxazepan-3-one?
The InChIKey is FTLXMSHSLKODEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)7-8(11)10-5-4-6-12-7/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-tert-butyl-1,4-oxazepan-3-one?
2-tert-butyl-1,4-oxazepan-3-one has a molecular weight of 171.24 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-oxazepan-3-one is sourced from PubChem (CID 175813772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).