diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate

C23H31NO7 — CID 122659959

IUPACdiethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H](OC2CCCCO2)CN1C(=O)c1ccccc1
InChIInChI=1S/C23H31NO7/c1-3-28-21(26)23(22(27)29-4-2)14-13-18(31-19-12-8-9-15-30-19)16-24(23)20(25)17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3/t18-,19?/m0/s1
InChIKeyKMIFSBIKWIJBTR-OYKVQYDMSA-N
MW433.50 g/mol
LogP2.70
Rot. Bonds7

About diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate

diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate (PubChem CID 122659959) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate
PubChem CID122659959
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Namediethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H](OC2CCCCO2)CN1C(=O)c1ccccc1
InChIInChI=1S/C23H31NO7/c1-3-28-21(26)23(22(27)29-4-2)14-13-18(31-19-12-8-9-15-30-19)16-24(23)20(25)17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3/t18-,19?/m0/s1
InChIKeyKMIFSBIKWIJBTR-OYKVQYDMSA-N
XLogP2.70
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate?
The IUPAC name of diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate (CID 122659959) is diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@H](OC2CCCCO2)CN1C(=O)c1ccccc1.
What is the InChIKey of diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate?
The InChIKey is KMIFSBIKWIJBTR-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H31NO7/c1-3-28-21(26)23(22(27)29-4-2)14-13-18(31-19-12-8-9-15-30-19)16-24(23)20(25)17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3/t18-,19?/m0/s1.
What are the key properties of diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate?
diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate has a molecular weight of 433.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S)-1-benzoyl-5-(oxan-2-yloxy)piperidine-2,2-dicarboxylate is sourced from PubChem (CID 122659959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).