oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate

C23H31N3O6 — CID 11293741

IUPACoxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(NO)[C@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C23H31N3O6/c27-21(24-30)20-15-26(23(29)32-18-8-12-31-13-9-18)11-7-19(20)22(28)25-10-6-17(14-25)16-4-2-1-3-5-16/h1-5,17-20,30H,6-15H2,(H,24,27)/t17-,19-,20-/m0/s1
InChIKeyGUTWXIODARXSDH-IHPCNDPISA-N
MW445.52 g/mol
LogP1.76
Rot. Bonds4

About oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate

oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 11293741) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID11293741
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameoxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESO=C(NO)[C@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C23H31N3O6/c27-21(24-30)20-15-26(23(29)32-18-8-12-31-13-9-18)11-7-19(20)22(28)25-10-6-17(14-25)16-4-2-1-3-5-16/h1-5,17-20,30H,6-15H2,(H,24,27)/t17-,19-,20-/m0/s1
InChIKeyGUTWXIODARXSDH-IHPCNDPISA-N
XLogP1.76
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
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 oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 11293741) is oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is O=C(NO)[C@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is GUTWXIODARXSDH-IHPCNDPISA-N. The full InChI is InChI=1S/C23H31N3O6/c27-21(24-30)20-15-26(23(29)32-18-8-12-31-13-9-18)11-7-19(20)22(28)25-10-6-17(14-25)16-4-2-1-3-5-16/h1-5,17-20,30H,6-15H2,(H,24,27)/t17-,19-,20-/m0/s1.
What are the key properties of oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate?
oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 11293741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).