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

C8H16N4O — CID 126972517

IUPACN'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
SMILESN/N=C(\N)C1CN2CCCC2CO1
InChIInChI=1S/C8H16N4O/c9-8(11-10)7-4-12-3-1-2-6(12)5-13-7/h6-7H,1-5,10H2,(H2,9,11)
InChIKeyGSPUMDAYTZTLBW-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.92
Rot. Bonds1

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

N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide (PubChem CID 126972517) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
PubChem CID126972517
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC NameN'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
SMILESN/N=C(\N)C1CN2CCCC2CO1
InChIInChI=1S/C8H16N4O/c9-8(11-10)7-4-12-3-1-2-6(12)5-13-7/h6-7H,1-5,10H2,(H2,9,11)
InChIKeyGSPUMDAYTZTLBW-UHFFFAOYSA-N
XLogP-0.92
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide
CID 126972516
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
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
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
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
CID 113326855

Frequently Asked Questions

What is the IUPAC name of N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
The IUPAC name of N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide (CID 126972517) is N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide.
What is the SMILES notation for N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
The canonical SMILES for N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide is N/N=C(\N)C1CN2CCCC2CO1.
What is the InChIKey of N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
The InChIKey is GSPUMDAYTZTLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c9-8(11-10)7-4-12-3-1-2-6(12)5-13-7/h6-7H,1-5,10H2,(H2,9,11).
What are the key properties of N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide?
N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide has a molecular weight of 184.24 g/mol, XLogP of -0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboximidamide is sourced from PubChem (CID 126972517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).