1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one

C13H23NO2 — CID 52985744

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-10(2)9-13(15)14-7-8-16-12-6-4-3-5-11(12)14/h10-12H,3-9H2,1-2H3
InChIKeyLVCWKYWVXUOHQZ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds2

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one (PubChem CID 52985744) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one
PubChem CID52985744
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H23NO2/c1-10(2)9-13(15)14-7-8-16-12-6-4-3-5-11(12)14/h10-12H,3-9H2,1-2H3
InChIKeyLVCWKYWVXUOHQZ-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one (CID 52985744) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one?
The InChIKey is LVCWKYWVXUOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)9-13(15)14-7-8-16-12-6-4-3-5-11(12)14/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methylbutan-1-one is sourced from PubChem (CID 52985744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).