2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide

C22H25N3O3 — CID 139969842

IUPAC2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CC(=NOC)CN1C(=O)c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C22H25N3O3/c1-15-6-4-5-7-20(15)16-8-10-17(11-9-16)22(27)25-14-18(24-28-3)12-19(25)13-21(26)23-2/h4-11,19H,12-14H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyPKTMLCCFZASEPL-IBGZPJMESA-N
MW379.46 g/mol
LogP3.02
Rot. Bonds5

About 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide

2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide (PubChem CID 139969842) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
PubChem CID139969842
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CC(=NOC)CN1C(=O)c1ccc(-c2ccccc2C)cc1
InChIInChI=1S/C22H25N3O3/c1-15-6-4-5-7-20(15)16-8-10-17(11-9-16)22(27)25-14-18(24-28-3)12-19(25)13-21(26)23-2/h4-11,19H,12-14H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyPKTMLCCFZASEPL-IBGZPJMESA-N
XLogP3.02
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide (CID 139969842) is 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1CC(=NOC)CN1C(=O)c1ccc(-c2ccccc2C)cc1.
What is the InChIKey of 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is PKTMLCCFZASEPL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-6-4-5-7-20(15)16-8-10-17(11-9-16)22(27)25-14-18(24-28-3)12-19(25)13-21(26)23-2/h4-11,19H,12-14H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide?
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 379.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 139969842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).