2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide

C13H23N3O3 — CID 114292862

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide
SMILESCCC(C)(C(=O)N1CCOC2CCCC21)C(N)=NO
InChIInChI=1S/C13H23N3O3/c1-3-13(2,11(14)15-18)12(17)16-7-8-19-10-6-4-5-9(10)16/h9-10,18H,3-8H2,1-2H3,(H2,14,15)
InChIKeyTXQGZLGTVBKCFK-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.93
Rot. Bonds3

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide (PubChem CID 114292862) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide
PubChem CID114292862
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide
SMILESCCC(C)(C(=O)N1CCOC2CCCC21)C(N)=NO
InChIInChI=1S/C13H23N3O3/c1-3-13(2,11(14)15-18)12(17)16-7-8-19-10-6-4-5-9(10)16/h9-10,18H,3-8H2,1-2H3,(H2,14,15)
InChIKeyTXQGZLGTVBKCFK-UHFFFAOYSA-N
XLogP0.93
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.93
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

N'-hydroxy-2-methyl-2-(2-methylpiperidine-1-carbonyl)butanimidamide
CID 114292490
2-(2,6-dimethylpiperidine-1-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 113270747
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76923829
2-(2,4-dimethylpyrrolidine-1-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 104876922
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 80550016
N'-hydroxy-2-(3-hydroxypiperidine-1-carbonyl)-2-methylbutanimidamide
CID 114292730
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxy-2-methylbutanimidamide
CID 114292678
N'-hydroxy-2-methyl-2-(3-methylthiomorpholine-4-carbonyl)butanimidamide
CID 114293022
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
N-cyclopentyl-N-ethyl-2-(N'-hydroxycarbamimidoyl)-2-methylbutanamide
CID 114292655
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propan-1-imine
CID 63176498
N'-hydroxy-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-2-methylbutanimidamide
CID 106837005

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide (CID 114292862) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide is CCC(C)(C(=O)N1CCOC2CCCC21)C(N)=NO.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
The InChIKey is TXQGZLGTVBKCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-13(2,11(14)15-18)12(17)16-7-8-19-10-6-4-5-9(10)16/h9-10,18H,3-8H2,1-2H3,(H2,14,15).
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide has a molecular weight of 269.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-N'-hydroxy-2-methylbutanimidamide is sourced from PubChem (CID 114292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).