(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide

C11H11ClFN3O2 — CID 125126376

IUPAC(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
SMILESN/C(=N/O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H11ClFN3O2/c12-8-4-7(1-2-9(8)13)16-5-6(3-10(16)17)11(14)15-18/h1-2,4,6,18H,3,5H2,(H2,14,15)/t6-/m0/s1
InChIKeyFRHPDOYCHZULBI-LURJTMIESA-N
MW271.68 g/mol
LogP1.58
Rot. Bonds2

About (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide

(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide (PubChem CID 125126376) has the molecular formula C11H11ClFN3O2 and a molecular weight of 271.68 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
PubChem CID125126376
Molecular FormulaC11H11ClFN3O2
Molecular Weight271.68 g/mol
Exact Mass271.05
IUPAC Name(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
SMILESN/C(=N/O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C11H11ClFN3O2/c12-8-4-7(1-2-9(8)13)16-5-6(3-10(16)17)11(14)15-18/h1-2,4,6,18H,3,5H2,(H2,14,15)/t6-/m0/s1
InChIKeyFRHPDOYCHZULBI-LURJTMIESA-N
XLogP1.58
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 51.58
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

(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
1-(3-chloro-4-fluorophenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 3236644
N'-hydroxy-5-oxo-1-phenylpyrrolidine-3-carboximidamide
CID 138111840
1-(3-chloro-4-fluorophenyl)-4-(2-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17225373
1-(3-chloro-4-fluorophenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17225348
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde
CID 170357825
4-(benzotriazole-1-carbonyl)-1-(3-chloro-4-fluorophenyl)pyrrolidin-2-one
CID 17225382
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
N-(4-bromo-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225392

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
The IUPAC name of (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide (CID 125126376) is (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide.
What is the SMILES notation for (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
The canonical SMILES for (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide is N/C(=N/O)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
The InChIKey is FRHPDOYCHZULBI-LURJTMIESA-N. The full InChI is InChI=1S/C11H11ClFN3O2/c12-8-4-7(1-2-9(8)13)16-5-6(3-10(16)17)11(14)15-18/h1-2,4,6,18H,3,5H2,(H2,14,15)/t6-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
(3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide has a molecular weight of 271.68 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-fluorophenyl)-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide is sourced from PubChem (CID 125126376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).