[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate

C22H28N4O5 — CID 87348245

IUPAC[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
SMILESO=C(NO)[C@H]1C[C@H](OC(=O)N2CCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H28N4O5/c27-20(24-30)18-13-17(31-22(29)26-9-4-10-26)14-23-19(18)21(28)25-11-7-16(8-12-25)15-5-2-1-3-6-15/h1-3,5-7,17-19,23,30H,4,8-14H2,(H,24,27)/t17-,18-,19-/m0/s1
InChIKeyVLYFMHQKJZGALP-FHWLQOOXSA-N
MW428.49 g/mol
LogP1.00
Rot. Bonds4

About [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate

[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate (PubChem CID 87348245) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
PubChem CID87348245
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate
SMILESO=C(NO)[C@H]1C[C@H](OC(=O)N2CCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H28N4O5/c27-20(24-30)18-13-17(31-22(29)26-9-4-10-26)14-23-19(18)21(28)25-11-7-16(8-12-25)15-5-2-1-3-6-15/h1-3,5-7,17-19,23,30H,4,8-14H2,(H,24,27)/t17-,18-,19-/m0/s1
InChIKeyVLYFMHQKJZGALP-FHWLQOOXSA-N
XLogP1.00
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
The IUPAC name of [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate (CID 87348245) is [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate.
What is the SMILES notation for [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
The canonical SMILES for [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate is O=C(NO)[C@H]1C[C@H](OC(=O)N2CCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
The InChIKey is VLYFMHQKJZGALP-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H28N4O5/c27-20(24-30)18-13-17(31-22(29)26-9-4-10-26)14-23-19(18)21(28)25-11-7-16(8-12-25)15-5-2-1-3-6-15/h1-3,5-7,17-19,23,30H,4,8-14H2,(H,24,27)/t17-,18-,19-/m0/s1.
What are the key properties of [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate?
[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-5-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-3-yl] azetidine-1-carboxylate is sourced from PubChem (CID 87348245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).