2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide

C9H17N3O4 — CID 106670936

IUPAC2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide
SMILESCCC(C(=O)N1CC(O)C(O)C1)C(N)=NO
InChIInChI=1S/C9H17N3O4/c1-2-5(8(10)11-16)9(15)12-3-6(13)7(14)4-12/h5-7,13-14,16H,2-4H2,1H3,(H2,10,11)
InChIKeyJXIHPKAEIBOSHG-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.68
Rot. Bonds3

About 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide

2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide (PubChem CID 106670936) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide
PubChem CID106670936
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide
SMILESCCC(C(=O)N1CC(O)C(O)C1)C(N)=NO
InChIInChI=1S/C9H17N3O4/c1-2-5(8(10)11-16)9(15)12-3-6(13)7(14)4-12/h5-7,13-14,16H,2-4H2,1H3,(H2,10,11)
InChIKeyJXIHPKAEIBOSHG-UHFFFAOYSA-N
XLogP-1.68
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N'-hydroxy-2-(3-hydroxypyrrolidine-1-carbonyl)butanimidamide
CID 55132337
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanimidamide
CID 62941218
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-2-methyl-3-oxopropanimidamide
CID 62941770
2-ethyl-N'-hydroxy-2-(3-hydroxypyrrolidine-1-carbonyl)butanimidamide
CID 76209178
3-amino-3-hydroxyimino-N-(2-hydroxy-3-methoxypropyl)-N,2-dimethylpropanamide
CID 76923602
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylbutanamide
CID 76923603
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpentanamide
CID 76923646
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbutanamide
CID 76923647
2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)butanamide
CID 76924804
2-(N'-hydroxycarbamimidoyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
CID 76924806
2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylbutanamide
CID 76924816
N-butyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)butanamide
CID 76926408

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide (CID 106670936) is 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide is CCC(C(=O)N1CC(O)C(O)C1)C(N)=NO.
What is the InChIKey of 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide?
The InChIKey is JXIHPKAEIBOSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-2-5(8(10)11-16)9(15)12-3-6(13)7(14)4-12/h5-7,13-14,16H,2-4H2,1H3,(H2,10,11).
What are the key properties of 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide?
2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide has a molecular weight of 231.25 g/mol, XLogP of -1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxypyrrolidine-1-carbonyl)-N'-hydroxybutanimidamide is sourced from PubChem (CID 106670936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).