(4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide

C13H28N4O2 — CID 166779164

IUPAC(4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide
SMILESCNOC(C)(C)N1C[C@H](O)CC1/C(N)=N/C(C)(C)C
InChIInChI=1S/C13H28N4O2/c1-12(2,3)16-11(14)10-7-9(18)8-17(10)13(4,5)19-15-6/h9-10,15,18H,7-8H2,1-6H3,(H2,14,16)/t9-,10?/m1/s1
InChIKeyWJGYRGCEPPTBNZ-YHMJZVADSA-N
MW272.39 g/mol
LogP0.46
Rot. Bonds4

About (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide

(4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide (PubChem CID 166779164) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide
PubChem CID166779164
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Name(4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide
SMILESCNOC(C)(C)N1C[C@H](O)CC1/C(N)=N/C(C)(C)C
InChIInChI=1S/C13H28N4O2/c1-12(2,3)16-11(14)10-7-9(18)8-17(10)13(4,5)19-15-6/h9-10,15,18H,7-8H2,1-6H3,(H2,14,16)/t9-,10?/m1/s1
InChIKeyWJGYRGCEPPTBNZ-YHMJZVADSA-N
XLogP0.46
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide?
The IUPAC name of (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide (CID 166779164) is (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide?
The canonical SMILES for (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide is CNOC(C)(C)N1C[C@H](O)CC1/C(N)=N/C(C)(C)C.
What is the InChIKey of (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide?
The InChIKey is WJGYRGCEPPTBNZ-YHMJZVADSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-12(2,3)16-11(14)10-7-9(18)8-17(10)13(4,5)19-15-6/h9-10,15,18H,7-8H2,1-6H3,(H2,14,16)/t9-,10?/m1/s1.
What are the key properties of (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide?
(4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide has a molecular weight of 272.39 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N'-tert-butyl-4-hydroxy-1-[2-(methylaminooxy)propan-2-yl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 166779164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).