[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate

C21H26N4O5 — CID 87349346

IUPAC[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
SMILESO=C(NO)C1CC(OC(=O)N2CCC2)CNC1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C21H26N4O5/c26-19(23-29)17-11-16(30-21(28)24-8-4-9-24)12-22-18(17)20(27)25-10-7-15(13-25)14-5-2-1-3-6-14/h1-3,5-7,16-18,22,29H,4,8-13H2,(H,23,26)
InChIKeyPIPNWSZHQDJEDK-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.61
Rot. Bonds4

About [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate

[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate (PubChem CID 87349346) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
PubChem CID87349346
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
SMILESO=C(NO)C1CC(OC(=O)N2CCC2)CNC1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C21H26N4O5/c26-19(23-29)17-11-16(30-21(28)24-8-4-9-24)12-22-18(17)20(27)25-10-7-15(13-25)14-5-2-1-3-6-14/h1-3,5-7,16-18,22,29H,4,8-13H2,(H,23,26)
InChIKeyPIPNWSZHQDJEDK-UHFFFAOYSA-N
XLogP0.61
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
The IUPAC name of [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate (CID 87349346) is [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate.
What is the SMILES notation for [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
The canonical SMILES for [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate is O=C(NO)C1CC(OC(=O)N2CCC2)CNC1C(=O)N1CC=C(c2ccccc2)C1.
What is the InChIKey of [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
The InChIKey is PIPNWSZHQDJEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c26-19(23-29)17-11-16(30-21(28)24-8-4-9-24)12-22-18(17)20(27)25-10-7-15(13-25)14-5-2-1-3-6-14/h1-3,5-7,16-18,22,29H,4,8-13H2,(H,23,26).
What are the key properties of [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
[5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate is sourced from PubChem (CID 87349346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).