3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide

C11H19N3O3 — CID 76923829

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
SMILESCC(C(=O)N1CCOC2CCCC21)C(N)=NO
InChIInChI=1S/C11H19N3O3/c1-7(10(12)13-16)11(15)14-5-6-17-9-4-2-3-8(9)14/h7-9,16H,2-6H2,1H3,(H2,12,13)
InChIKeyGWVCABBYWHDEKJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.15
Rot. Bonds2

About 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide (PubChem CID 76923829) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
PubChem CID76923829
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
SMILESCC(C(=O)N1CCOC2CCCC21)C(N)=NO
InChIInChI=1S/C11H19N3O3/c1-7(10(12)13-16)11(15)14-5-6-17-9-4-2-3-8(9)14/h7-9,16H,2-6H2,1H3,(H2,12,13)
InChIKeyGWVCABBYWHDEKJ-UHFFFAOYSA-N
XLogP0.15
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 77065277
3-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76927561
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide
CID 146236098
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119742323
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methylpropanimidamide
CID 76917377
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
CID 76915663
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292862
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
CID 81086873
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77065272
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
N'-hydroxy-3-[3-(hydroxymethyl)morpholin-4-yl]-2-methyl-3-oxopropanimidamide
CID 104877501

Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide (CID 76923829) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide is CC(C(=O)N1CCOC2CCCC21)C(N)=NO.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
The InChIKey is GWVCABBYWHDEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7(10(12)13-16)11(15)14-5-6-17-9-4-2-3-8(9)14/h7-9,16H,2-6H2,1H3,(H2,12,13).
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide has a molecular weight of 241.29 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide is sourced from PubChem (CID 76923829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).