oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate

C24H33N3O6 — CID 11213313

IUPACoxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESO=C(NO)[C@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33N3O6/c28-22(25-31)21-16-27(24(30)33-19-9-14-32-15-10-19)13-8-20(21)23(29)26-11-6-18(7-12-26)17-4-2-1-3-5-17/h1-5,18-21,31H,6-16H2,(H,25,28)/t20-,21-/m0/s1
InChIKeyGONODXJWCCUMSS-SFTDATJTSA-N
MW459.54 g/mol
LogP2.15
Rot. Bonds4

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

oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 11213313) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate
PubChem CID11213313
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nameoxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate
SMILESO=C(NO)[C@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H33N3O6/c28-22(25-31)21-16-27(24(30)33-19-9-14-32-15-10-19)13-8-20(21)23(29)26-11-6-18(7-12-26)17-4-2-1-3-5-17/h1-5,18-21,31H,6-16H2,(H,25,28)/t20-,21-/m0/s1
InChIKeyGONODXJWCCUMSS-SFTDATJTSA-N
XLogP2.15
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.15
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-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate (CID 11213313) is oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate is O=C(NO)[C@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is GONODXJWCCUMSS-SFTDATJTSA-N. The full InChI is InChI=1S/C24H33N3O6/c28-22(25-31)21-16-27(24(30)33-19-9-14-32-15-10-19)13-8-20(21)23(29)26-11-6-18(7-12-26)17-4-2-1-3-5-17/h1-5,18-21,31H,6-16H2,(H,25,28)/t20-,21-/m0/s1.
What are the key properties of oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate?
oxan-4-yl (3R,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 2.15, 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-(4-phenylpiperidine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 11213313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).