ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate

C32H38ClN3O5Si — CID 67356857

About ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate

ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate (PubChem CID 67356857) has the molecular formula C32H38ClN3O5Si and a molecular weight of 608.21 g/mol. Its IUPAC name is ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate
• PubChem CID: 67356857
• Molecular Formula: C32H38ClN3O5Si
• Molecular Weight: 608.21 g/mol
• Exact Mass: 607.23
• IUPAC Name: ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1noc2c(Cl)c(N3C[C@@H](C)O[C@@H](C)C3)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc12
• InChI: InChI=1S/C32H38ClN3O5Si/c1-7-38-31(37)28-27-30(41-35-28)26(33)29(36-18-21(2)40-22(3)19-36)25(34-27)20-39-42(32(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,7,18-20H2,1-6H3/t21-,22+
• InChIKey: RRYJXFJQFMBAGI-SZPZYZBQSA-N
• XLogP: 5.74
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.21
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate (CID 67356857) is ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate is CCOC(=O)c1noc2c(Cl)c(N3C[C@@H](C)O[C@@H](C)C3)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc12.

What is the InChIKey of ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate?

The InChIKey is RRYJXFJQFMBAGI-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H38ClN3O5Si/c1-7-38-31(37)28-27-30(41-35-28)26(33)29(36-18-21(2)40-22(3)19-36)25(34-27)20-39-42(32(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,7,18-20H2,1-6H3/t21-,22+.

What are the key properties of ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate?

ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate has a molecular weight of 608.21 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1,2]oxazolo[4,5-b]pyridine-3-carboxylate is sourced from PubChem (CID 67356857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).