N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide

C13H25N3O2 — CID 77036440

IUPACN'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide
SMILESCC(CC(=O)N1CCCC1C(N)=NO)C(C)(C)C
InChIInChI=1S/C13H25N3O2/c1-9(13(2,3)4)8-11(17)16-7-5-6-10(16)12(14)15-18/h9-10,18H,5-8H2,1-4H3,(H2,14,15)
InChIKeyZKRRGCRULPBXMA-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.80
Rot. Bonds3

About N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide

N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide (PubChem CID 77036440) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide
PubChem CID77036440
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC NameN'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide
SMILESCC(CC(=O)N1CCCC1C(N)=NO)C(C)(C)C
InChIInChI=1S/C13H25N3O2/c1-9(13(2,3)4)8-11(17)16-7-5-6-10(16)12(14)15-18/h9-10,18H,5-8H2,1-4H3,(H2,14,15)
InChIKeyZKRRGCRULPBXMA-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.80
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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Related Compounds

N'-hydroxy-1-propanoylpyrrolidine-2-carboximidamide
CID 77036368
N'-hydroxy-1-(4-methylpentanoyl)pyrrolidine-2-carboximidamide
CID 77036265
N'-hydroxy-1-(2-methoxyacetyl)pyrrolidine-2-carboximidamide
CID 77035994
N'-hydroxy-1-(3-methoxypropanoyl)pyrrolidine-2-carboximidamide
CID 77036476
N'-hydroxy-1-pentanoylpyrrolidine-2-carboximidamide
CID 77036233
1-[2-(chloromethyl)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833326
(2S)-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173144791
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
CID 104521804
N'-hydroxy-1-(2-methylsulfonylacetyl)piperidine-2-carboximidamide
CID 77041611
N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
CID 114246956
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 103441005

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide?
The IUPAC name of N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide (CID 77036440) is N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide is CC(CC(=O)N1CCCC1C(N)=NO)C(C)(C)C.
What is the InChIKey of N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide?
The InChIKey is ZKRRGCRULPBXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-9(13(2,3)4)8-11(17)16-7-5-6-10(16)12(14)15-18/h9-10,18H,5-8H2,1-4H3,(H2,14,15).
What are the key properties of N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide?
N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide has a molecular weight of 255.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(3,4,4-trimethylpentanoyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).