(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide

C19H20N4O3 — CID 86614668

IUPAC(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
SMILESCO/N=C1\C[C@@H](C(N)=NO)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C19H20N4O3/c1-26-22-16-11-17(18(20)21-25)23(12-16)19(24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,17,25H,11-12H2,1H3,(H2,20,21)/b22-16+/t17-/m0/s1
InChIKeyFAYUZLNZQYIYAA-JMMZKRSASA-N
MW352.39 g/mol
LogP2.32
Rot. Bonds4

About (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide

(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide (PubChem CID 86614668) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
PubChem CID86614668
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
SMILESCO/N=C1\C[C@@H](C(N)=NO)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C19H20N4O3/c1-26-22-16-11-17(18(20)21-25)23(12-16)19(24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,17,25H,11-12H2,1H3,(H2,20,21)/b22-16+/t17-/m0/s1
InChIKeyFAYUZLNZQYIYAA-JMMZKRSASA-N
XLogP2.32
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
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-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
(4E)-N-(4-hydroxycyclohexyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10181428
(4E)-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 22223601
(2S)-N-(2-anilinoethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725611
[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
methyl 2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetate
CID 140538983
(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725579
(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725606
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131726386
[(2S,4Z)-4-methoxyimino-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714570

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide?
The IUPAC name of (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide (CID 86614668) is (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide is CO/N=C1\C[C@@H](C(N)=NO)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide?
The InChIKey is FAYUZLNZQYIYAA-JMMZKRSASA-N. The full InChI is InChI=1S/C19H20N4O3/c1-26-22-16-11-17(18(20)21-25)23(12-16)19(24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,17,25H,11-12H2,1H3,(H2,20,21)/b22-16+/t17-/m0/s1.
What are the key properties of (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide?
(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide has a molecular weight of 352.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 86614668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).