N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide

C13H17N3O2 — CID 138111361

IUPACN'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide
SMILESNC(=NO)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C13H17N3O2/c14-13(15-18)11-8-12(17)16(9-11)7-6-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H2,14,15)
InChIKeyAMQCPLCGYKSQSQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.82
Rot. Bonds4

About N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide

N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide (PubChem CID 138111361) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide
PubChem CID138111361
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide
SMILESNC(=NO)C1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C13H17N3O2/c14-13(15-18)11-8-12(17)16(9-11)7-6-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H2,14,15)
InChIKeyAMQCPLCGYKSQSQ-UHFFFAOYSA-N
XLogP0.82
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide?
The IUPAC name of N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide (CID 138111361) is N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide is NC(=NO)C1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide?
The InChIKey is AMQCPLCGYKSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-13(15-18)11-8-12(17)16(9-11)7-6-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H2,14,15).
What are the key properties of N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide?
N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide has a molecular weight of 247.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboximidamide is sourced from PubChem (CID 138111361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).