2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid

C31H35F2NO5Si — CID 86658068

About 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid

2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid (PubChem CID 86658068) has the molecular formula C31H35F2NO5Si and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid
• PubChem CID: 86658068
• Molecular Formula: C31H35F2NO5Si
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)C(=O)O)c(F)c2F)C[C@H](C)O1
• InChI: InChI=1S/C31H35F2NO5Si/c1-20-17-34(18-21(2)39-20)28-22(16-25(26(32)27(28)33)29(35)30(36)37)19-38-40(31(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-16,20-21H,17-19H2,1-5H3,(H,36,37)/t20-,21+
• InChIKey: UTHQIEKTEIKUMZ-OYRHEFFESA-N
• XLogP: 4.92
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid?

The IUPAC name of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid (CID 86658068) is 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)C(=O)O)c(F)c2F)C[C@H](C)O1.

What is the InChIKey of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid?

The InChIKey is UTHQIEKTEIKUMZ-OYRHEFFESA-N. The full InChI is InChI=1S/C31H35F2NO5Si/c1-20-17-34(18-21(2)39-20)28-22(16-25(26(32)27(28)33)29(35)30(36)37)19-38-40(31(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-16,20-21H,17-19H2,1-5H3,(H,36,37)/t20-,21+.

What are the key properties of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid?

2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid has a molecular weight of 567.71 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-2-oxoacetic acid is sourced from PubChem (CID 86658068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).