(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide

C13H23N3O — CID 144563633

IUPAC(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide
SMILESC/N=C(\N)[C@@H]1CC2CC2N1C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C13H23N3O/c1-7(2)8(3)13(17)16-10-5-9(10)6-11(16)12(14)15-4/h7-11H,5-6H2,1-4H3,(H2,14,15)/t8-,9?,10?,11-/m0/s1
InChIKeyBONYKGPFVDQECU-PMUOWJKOSA-N
MW237.35 g/mol
LogP1.25
Rot. Bonds3

About (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide

(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide (PubChem CID 144563633) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide
PubChem CID144563633
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide
SMILESC/N=C(\N)[C@@H]1CC2CC2N1C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C13H23N3O/c1-7(2)8(3)13(17)16-10-5-9(10)6-11(16)12(14)15-4/h7-11H,5-6H2,1-4H3,(H2,14,15)/t8-,9?,10?,11-/m0/s1
InChIKeyBONYKGPFVDQECU-PMUOWJKOSA-N
XLogP1.25
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide?
The IUPAC name of (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide (CID 144563633) is (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide.
What is the SMILES notation for (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide?
The canonical SMILES for (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide is C/N=C(\N)[C@@H]1CC2CC2N1C(=O)[C@@H](C)C(C)C.
What is the InChIKey of (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide?
The InChIKey is BONYKGPFVDQECU-PMUOWJKOSA-N. The full InChI is InChI=1S/C13H23N3O/c1-7(2)8(3)13(17)16-10-5-9(10)6-11(16)12(14)15-4/h7-11H,5-6H2,1-4H3,(H2,14,15)/t8-,9?,10?,11-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide?
(3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide has a molecular weight of 237.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2,3-dimethylbutanoyl]-N'-methyl-2-azabicyclo[3.1.0]hexane-3-carboximidamide is sourced from PubChem (CID 144563633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).