[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

C20H22N2O3 — CID 52947354

IUPAC[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1
InChIKeyOLUJSZLBWZWGJT-HGBKYHTQSA-N
MW338.41 g/mol
LogP2.87
Rot. Bonds4

About [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone (PubChem CID 52947354) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
PubChem CID52947354
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
InChIInChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1
InChIKeyOLUJSZLBWZWGJT-HGBKYHTQSA-N
XLogP2.87
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-Benzyl-2-hydroxyethyl)-1-isoindolinone
CID 3749329
(4-dodecylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 72735808
(4-dodecylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 72735809
2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[2-(4-methylbenzyl)benzoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol
CID 70776785
1-[2-Benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-YL]-3-phenylpropan-1-one
CID 124075253
(3-Benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone
CID 134795585
[(3S,4S)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 56903772
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 66262203
2-(3-fluoro-4-methylbenzyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
CID 91838823
[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 119064578
methyl (2S,4Z)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate
CID 9969381
methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate
CID 10177168

Frequently Asked Questions

What is the IUPAC name of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone (CID 52947354) is [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone is CO/N=C1/C[C@@H](CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1.
What is the InChIKey of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
The InChIKey is OLUJSZLBWZWGJT-HGBKYHTQSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3/b21-17-/t18-/m0/s1.
What are the key properties of [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
[(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone has a molecular weight of 338.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4Z)-2-(hydroxymethyl)-4-methoxyiminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 52947354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).