4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate

C33H42N2O6 — CID 58977869

About 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate

4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate (PubChem CID 58977869) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate
• PubChem CID: 58977869
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate
• SMILES: CCOC(=O)[C@H]1CCN(C(=O)OCC(C)C)CC1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C33H42N2O6/c1-5-38-32(36)29-17-19-35(33(37)40-22-23(2)3)21-27(29)14-11-25-12-15-28(16-13-25)39-20-18-30-24(4)41-31(34-30)26-9-7-6-8-10-26/h6-10,12-13,15-16,23,27,29H,5,11,14,17-22H2,1-4H3/t27?,29-/m0/s1
• InChIKey: CLUBHQZPSZZQRP-ACEFPKFPSA-N
• XLogP: 6.50
• TPSA: 91.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate (CID 58977869) is 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OCC(C)C)CC1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate?

The InChIKey is CLUBHQZPSZZQRP-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-5-38-32(36)29-17-19-35(33(37)40-22-23(2)3)21-27(29)14-11-25-12-15-28(16-13-25)39-20-18-30-24(4)41-31(34-30)26-9-7-6-8-10-26/h6-10,12-13,15-16,23,27,29H,5,11,14,17-22H2,1-4H3/t27?,29-/m0/s1.

What are the key properties of 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate?

4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate has a molecular weight of 562.71 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 1-O-(2-methylpropyl) (4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 58977869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).