1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one

C12H22N2O2 — CID 81086873

IUPAC1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
SMILESCC(CN)CC(=O)N1CCOC2CCCC21
InChIInChI=1S/C12H22N2O2/c1-9(8-13)7-12(15)14-5-6-16-11-4-2-3-10(11)14/h9-11H,2-8,13H2,1H3
InChIKeyBQBHMBADCPZLFF-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.75
Rot. Bonds3

About 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one (PubChem CID 81086873) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
PubChem CID81086873
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
SMILESCC(CN)CC(=O)N1CCOC2CCCC21
InChIInChI=1S/C12H22N2O2/c1-9(8-13)7-12(15)14-5-6-16-11-4-2-3-10(11)14/h9-11H,2-8,13H2,1H3
InChIKeyBQBHMBADCPZLFF-UHFFFAOYSA-N
XLogP0.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-3-methylbutan-1-one
CID 81080546
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119733999
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79479749
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
CID 100909929
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107471597
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(2-aminoethoxy)ethanone
CID 79473416
2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 119913781
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76923829

Frequently Asked Questions

What is the IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one?
The IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one (CID 81086873) is 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one?
The canonical SMILES for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one is CC(CN)CC(=O)N1CCOC2CCCC21.
What is the InChIKey of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one?
The InChIKey is BQBHMBADCPZLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(8-13)7-12(15)14-5-6-16-11-4-2-3-10(11)14/h9-11H,2-8,13H2,1H3.
What are the key properties of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one?
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one is sourced from PubChem (CID 81086873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).