6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one

C16H31NO2 — CID 59996872

IUPAC6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one
SMILESCCCN1CC(=O)OC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C16H31NO2/c1-8-9-17-10-12(15(2,3)4)14(16(5,6)7)19-13(18)11-17/h12,14H,8-11H2,1-7H3
InChIKeySMTJRUMFFSIXIC-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.33
Rot. Bonds2

About 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one

6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one (PubChem CID 59996872) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one
PubChem CID59996872
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one
SMILESCCCN1CC(=O)OC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C16H31NO2/c1-8-9-17-10-12(15(2,3)4)14(16(5,6)7)19-13(18)11-17/h12,14H,8-11H2,1-7H3
InChIKeySMTJRUMFFSIXIC-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 98070002
5,6-ditert-butyl-1-propylazepan-2-one
CID 59996889
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CID 59261527
6-methyl-4-propylpiperazin-2-one
CID 129133704
4-[2-(2-hydroxy-6-oxomorpholin-4-yl)ethyl]morpholine-2,6-dione
CID 126488910
4,5-ditert-butyl-2-propyl-1,2-oxazolidin-3-one
CID 59067730
1-(1-propylazetidin-3-yl)pyrrole-2,5-dione
CID 131043117
3,4-ditert-butyl-1-propylpyrazolidine
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CID 64590731

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one?
The IUPAC name of 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one (CID 59996872) is 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one.
What is the SMILES notation for 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one?
The canonical SMILES for 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one is CCCN1CC(=O)OC(C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one?
The InChIKey is SMTJRUMFFSIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-8-9-17-10-12(15(2,3)4)14(16(5,6)7)19-13(18)11-17/h12,14H,8-11H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one?
6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one has a molecular weight of 269.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-propyl-1,4-oxazepan-2-one is sourced from PubChem (CID 59996872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).