N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide

C8H15N3O2 — CID 126972516

IUPACN'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
SMILESN/C(=N\O)C1CN2CCCC2CO1
InChIInChI=1S/C8H15N3O2/c9-8(10-12)7-4-11-3-1-2-6(11)5-13-7/h6-7,12H,1-5H2,(H2,9,10)
InChIKeyNUJDTUCTLNPQAS-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.40
Rot. Bonds1

About N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide

N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide (PubChem CID 126972516) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
PubChem CID126972516
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC NameN'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
SMILESN/C(=N\O)C1CN2CCCC2CO1
InChIInChI=1S/C8H15N3O2/c9-8(10-12)7-4-11-3-1-2-6(11)5-13-7/h6-7,12H,1-5H2,(H2,9,10)
InChIKeyNUJDTUCTLNPQAS-UHFFFAOYSA-N
XLogP-0.40
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.40
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'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
CID 126972517
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carbohydrazide
CID 86812194
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
4-(3-ethylcyclohexyl)-N'-hydroxymorpholine-2-carboximidamide
CID 79680508
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-dimethylcyclohexyl)methanone
CID 79087837
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine;ethane
CID 145397022
4-(1,1-dioxothiolan-3-yl)-N'-hydroxymorpholine-2-carboximidamide
CID 79681148
(2R,8aS)-N'-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboximidamide
CID 95240707
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(piperidin-1-yl)methanimine
CID 79088196
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-one
CID 79087739
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-methylbutan-1-one
CID 79446491

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
The IUPAC name of N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide (CID 126972516) is N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide is N/C(=N\O)C1CN2CCCC2CO1.
What is the InChIKey of N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
The InChIKey is NUJDTUCTLNPQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c9-8(10-12)7-4-11-3-1-2-6(11)5-13-7/h6-7,12H,1-5H2,(H2,9,10).
What are the key properties of N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide has a molecular weight of 185.23 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide is sourced from PubChem (CID 126972516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).