benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C29H29NO4Se — CID 11156878

About benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 11156878) has the molecular formula C29H29NO4Se and a molecular weight of 534.51 g/mol. Its IUPAC name is benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 11156878
• Molecular Formula: C29H29NO4Se
• Molecular Weight: 534.51 g/mol
• Exact Mass: 535.13
• IUPAC Name: benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CC[C@H]1CC([Se]c2ccccc2)(C(=O)OCc2ccccc2)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
• InChI: InChI=1S/C29H29NO4Se/c1-2-22-18-29(35-24-16-10-5-11-17-24,28(32)34-19-21-12-6-3-7-13-21)27(31)30-25(20-33-26(22)30)23-14-8-4-9-15-23/h3-17,22,25-26H,2,18-20H2,1H3/t22-,25-,26+,29?/m0/s1
• InChIKey: SLTUQIJXTUZZDJ-MLUDQSQXSA-N
• XLogP: 4.27
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?

The IUPAC name of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 11156878) is benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

What is the SMILES notation for benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?

The canonical SMILES for benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is CC[C@H]1CC([Se]c2ccccc2)(C(=O)OCc2ccccc2)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1.

What is the InChIKey of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?

The InChIKey is SLTUQIJXTUZZDJ-MLUDQSQXSA-N. The full InChI is InChI=1S/C29H29NO4Se/c1-2-22-18-29(35-24-16-10-5-11-17-24,28(32)34-19-21-12-6-3-7-13-21)27(31)30-25(20-33-26(22)30)23-14-8-4-9-15-23/h3-17,22,25-26H,2,18-20H2,1H3/t22-,25-,26+,29?/m0/s1.

What are the key properties of benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?

benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 534.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-6-phenylselanyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 11156878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).