(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide

C12H15N3O — CID 153307095

IUPAC(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
SMILESN/C(=N\O)C1[C@H]2CN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C12H15N3O/c13-12(14-16)11-9-6-15(7-10(9)11)8-4-2-1-3-5-8/h1-5,9-11,16H,6-7H2,(H2,13,14)/t9-,10+,11?
InChIKeyVWUSMBIDJRJTRM-ZACCUICWSA-N
MW217.27 g/mol
LogP1.12
Rot. Bonds2

About (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide

(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide (PubChem CID 153307095) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide.

Molecular Properties

Compound Name(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
PubChem CID153307095
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide
SMILESN/C(=N\O)C1[C@H]2CN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C12H15N3O/c13-12(14-16)11-9-6-15(7-10(9)11)8-4-2-1-3-5-8/h1-5,9-11,16H,6-7H2,(H2,13,14)/t9-,10+,11?
InChIKeyVWUSMBIDJRJTRM-ZACCUICWSA-N
XLogP1.12
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The IUPAC name of (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide (CID 153307095) is (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide.
What is the SMILES notation for (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The canonical SMILES for (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide is N/C(=N\O)C1[C@H]2CN(c3ccccc3)C[C@@H]12.
What is the InChIKey of (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
The InChIKey is VWUSMBIDJRJTRM-ZACCUICWSA-N. The full InChI is InChI=1S/C12H15N3O/c13-12(14-16)11-9-6-15(7-10(9)11)8-4-2-1-3-5-8/h1-5,9-11,16H,6-7H2,(H2,13,14)/t9-,10+,11?.
What are the key properties of (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide?
(1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide has a molecular weight of 217.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N'-hydroxy-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboximidamide is sourced from PubChem (CID 153307095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).