[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'}

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Related Compounds

(5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-3-yl pyrrolidine-1-carboxylate
CID 45487333
propan-2-yl N-[(5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 45487357
(5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl pyrrolidine-1-carboxylate
CID 45487358
(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-3-yl pyrrolidine-1-carboxylate
CID 45487376
(5S,6S)-5-(hydroxycarbamoyl)-6-(isoindoline-2-carbonyl)piperidin-3-yl pyrrolidine-1-carboxylate
CID 45487387
(3R,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)piperidin-3-yl pyrrolidine-1-carboxylate
CID 45487402
[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate;hydrochloride
CID 49861327
[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] pyrrolidine-1-carboxylate
CID 45487386
(2S,3S,5R)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide
CID 11153428
[(5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] N-methylcarbamate
CID 11211467
[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] methyl carbonate
CID 11246300
(2S,3S,5S)-N,5-dihydroxy-2-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carboxamide
CID 11406573

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).