N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide

C12H23N3O3 — CID 77048400

IUPACN'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
SMILESCOCC1CCN(C(=O)C(C(N)=NO)C(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(13)14-17)12(16)15-5-4-9(6-15)7-18-3/h8-10,17H,4-7H2,1-3H3,(H2,13,14)
InChIKeyJKBNTTIFPUFFBW-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.50
Rot. Bonds5

About N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide

N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide (PubChem CID 77048400) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
PubChem CID77048400
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
SMILESCOCC1CCN(C(=O)C(C(N)=NO)C(C)C)C1
InChIInChI=1S/C12H23N3O3/c1-8(2)10(11(13)14-17)12(16)15-5-4-9(6-15)7-18-3/h8-10,17H,4-7H2,1-3H3,(H2,13,14)
InChIKeyJKBNTTIFPUFFBW-UHFFFAOYSA-N
XLogP0.50
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
CID 64596894
2-[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-N'-hydroxy-3-methylbutanimidamide
CID 76926862
N'-hydroxy-3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanimidamide
CID 79170206
1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
CID 76926780
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
2-(4,4-dimethylpiperidine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76981094
2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77024794
N,N-diethyl-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 115642604
N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 102784278
N'-hydroxy-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pentanimidamide
CID 113356030
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487
(2R)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796402

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide?
The IUPAC name of N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide (CID 77048400) is N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide.
What is the SMILES notation for N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide?
The canonical SMILES for N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide is COCC1CCN(C(=O)C(C(N)=NO)C(C)C)C1.
What is the InChIKey of N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide?
The InChIKey is JKBNTTIFPUFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-8(2)10(11(13)14-17)12(16)15-5-4-9(6-15)7-18-3/h8-10,17H,4-7H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide?
N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide has a molecular weight of 257.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide is sourced from PubChem (CID 77048400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).