(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide

C12H14FN3O2 — CID 125126392

IUPAC(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
SMILESN/C(=N/O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H14FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-11(16)17)12(14)15-18/h1-4,9,18H,5-7H2,(H2,14,15)/t9-/m0/s1
InChIKeyFURDEVCVEYLKKY-VIFPVBQESA-N
MW251.26 g/mol
LogP0.92
Rot. Bonds3

About (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide

(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide (PubChem CID 125126392) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide.

Molecular Properties

Compound Name(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
PubChem CID125126392
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide
SMILESN/C(=N/O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C12H14FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-11(16)17)12(14)15-18/h1-4,9,18H,5-7H2,(H2,14,15)/t9-/m0/s1
InChIKeyFURDEVCVEYLKKY-VIFPVBQESA-N
XLogP0.92
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.92
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

methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
N'-hydroxy-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboximidamide
CID 138111652
N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide
CID 138111361
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
N-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183578
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
(3S)-1-[(4-fluorophenyl)methyl]-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35767596
(3S)-N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 93017732
N-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183590
(3S)-1-[(4-fluorophenyl)methyl]-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39346774

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
The IUPAC name of (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide (CID 125126392) is (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide.
What is the SMILES notation for (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
The canonical SMILES for (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide is N/C(=N/O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
The InChIKey is FURDEVCVEYLKKY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-11(16)17)12(14)15-18/h1-4,9,18H,5-7H2,(H2,14,15)/t9-/m0/s1.
What are the key properties of (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide?
(3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide has a molecular weight of 251.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluorophenyl)methyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide is sourced from PubChem (CID 125126392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).