(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C13H27N3O — CID 111549912

IUPAC(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(C)(C)C)N1CC[C@@H](O)C1
InChIInChI=1S/C13H27N3O/c1-5-14-12(15-8-7-13(2,3)4)16-9-6-11(17)10-16/h11,17H,5-10H2,1-4H3,(H,14,15)/t11-/m1/s1
InChIKeyFUGDEZPYUCTFLA-LLVKDONJSA-N
MW241.38 g/mol
LogP1.45
Rot. Bonds3

About (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111549912) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111549912
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(C)(C)C)N1CC[C@@H](O)C1
InChIInChI=1S/C13H27N3O/c1-5-14-12(15-8-7-13(2,3)4)16-9-6-11(17)10-16/h11,17H,5-10H2,1-4H3,(H,14,15)/t11-/m1/s1
InChIKeyFUGDEZPYUCTFLA-LLVKDONJSA-N
XLogP1.45
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
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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Related Compounds

(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
(3R)-N-ethyl-N'-(2-ethylbutyl)-3-hydroxypyrrolidine-1-carboximidamide
CID 111991101
(3R)-N'-(cyclopropylmethyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549681
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550608
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550843
(3R)-N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549978
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549797
(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111550250
ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
CID 111550322

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111549912) is (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CCC(C)(C)C)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is FUGDEZPYUCTFLA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-14-12(15-8-7-13(2,3)4)16-9-6-11(17)10-16/h11,17H,5-10H2,1-4H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 241.38 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).