N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide

C12H23N3O3 — CID 102784278

IUPACN'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
SMILESCC(C)C(C(=O)N1CCC(C)C1CO)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-7(2)10(11(13)14-18)12(17)15-5-4-8(3)9(15)6-16/h7-10,16,18H,4-6H2,1-3H3,(H2,13,14)
InChIKeyBSNQLWCYGFGJQG-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.23
Rot. Bonds4

About N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide

N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide (PubChem CID 102784278) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
PubChem CID102784278
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
SMILESCC(C)C(C(=O)N1CCC(C)C1CO)C(N)=NO
InChIInChI=1S/C12H23N3O3/c1-7(2)10(11(13)14-18)12(17)15-5-4-8(3)9(15)6-16/h7-10,16,18H,4-6H2,1-3H3,(H2,13,14)
InChIKeyBSNQLWCYGFGJQG-UHFFFAOYSA-N
XLogP0.23
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
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

[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 102785839
2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 102778404
2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102780574
2-(2-ethylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 104691118
2-methylpropyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102785992
N'-hydroxy-3-methyl-2-(3-methylmorpholine-4-carbonyl)butanimidamide
CID 76926390
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77065272
1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
CID 76926780
N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 77048400
2-(4-cyclopropylpiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76925389
N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butanimidamide
CID 102781445
2-(5-ethyl-2-methylmorpholine-4-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 76924673

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide?
The IUPAC name of N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide (CID 102784278) is N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide.
What is the SMILES notation for N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide?
The canonical SMILES for N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide is CC(C)C(C(=O)N1CCC(C)C1CO)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide?
The InChIKey is BSNQLWCYGFGJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-7(2)10(11(13)14-18)12(17)15-5-4-8(3)9(15)6-16/h7-10,16,18H,4-6H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide?
N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide has a molecular weight of 257.33 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide is sourced from PubChem (CID 102784278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).