methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate

C24H24N2O5 — CID 1492643

IUPACmethyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(N2CCCCC2)C(=C(O)c2ccccc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C24H24N2O5/c1-31-23(30)24(25-15-9-4-10-16-25)19(20(27)17-11-5-2-6-12-17)21(28)22(29)26(24)18-13-7-3-8-14-18/h2-3,5-8,11-14,27H,4,9-10,15-16H2,1H3/t24-/m1/s1
InChIKeyIRBSGOHSCPGQBZ-XMMPIXPASA-N
MW420.47 g/mol
LogP2.93
Rot. Bonds4

About methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate

methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate (PubChem CID 1492643) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate
PubChem CID1492643
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(N2CCCCC2)C(=C(O)c2ccccc2)C(=O)C(=O)N1c1ccccc1
InChIInChI=1S/C24H24N2O5/c1-31-23(30)24(25-15-9-4-10-16-25)19(20(27)17-11-5-2-6-12-17)21(28)22(29)26(24)18-13-7-3-8-14-18/h2-3,5-8,11-14,27H,4,9-10,15-16H2,1H3/t24-/m1/s1
InChIKeyIRBSGOHSCPGQBZ-XMMPIXPASA-N
XLogP2.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate 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

methyl (3E)-2-hydroxy-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 5289960
methyl (2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-hydroxy-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 1496467
methyl (2R)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidine-2-carboxylate
CID 1112642
methyl 1-(4-ethoxycarbonylphenyl)-2-hydroxy-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidine-2-carboxylate
CID 3648863
methyl 1-phenyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 106820599
methyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
CID 71698004
N-(1,3-dioxo-2-piperidin-1-ylinden-2-yl)-4-methoxybenzamide
CID 91678867
methyl 4-amino-1-phenylpiperidine-4-carboxylate;hydrochloride
CID 91798655
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
methyl 2,3-dioxo-1,4-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-10a-carboxylate
CID 4167645
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate (CID 1492643) is methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(N2CCCCC2)C(=C(O)c2ccccc2)C(=O)C(=O)N1c1ccccc1.
What is the InChIKey of methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate?
The InChIKey is IRBSGOHSCPGQBZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N2O5/c1-31-23(30)24(25-15-9-4-10-16-25)19(20(27)17-11-5-2-6-12-17)21(28)22(29)26(24)18-13-7-3-8-14-18/h2-3,5-8,11-14,27H,4,9-10,15-16H2,1H3/t24-/m1/s1.
What are the key properties of methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate?
methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-1-phenyl-2-piperidin-1-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 1492643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).