5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid

C33H39FN2O5Si — CID 150108480

About 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid (PubChem CID 150108480) has the molecular formula C33H39FN2O5Si and a molecular weight of 590.77 g/mol. Its IUPAC name is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid
• PubChem CID: 150108480
• Molecular Formula: C33H39FN2O5Si
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.26
• IUPAC Name: 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid
• SMILES: CC[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc3c(C(=O)O)noc3c2F)C[C@H](CC)O1
• InChI: InChI=1S/C33H39FN2O5Si/c1-6-23-19-36(20-24(7-2)40-23)30-22(18-27-29(32(37)38)35-41-31(27)28(30)34)21-39-42(33(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,23-24H,6-7,19-21H2,1-5H3,(H,37,38)/t23-,24+
• InChIKey: DWTCMEFOVOYAGQ-PSWAGMNNSA-N
• XLogP: 6.14
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid?

The IUPAC name of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid (CID 150108480) is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid.

What is the SMILES notation for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid?

The canonical SMILES for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid is CC[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc3c(C(=O)O)noc3c2F)C[C@H](CC)O1.

What is the InChIKey of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid?

The InChIKey is DWTCMEFOVOYAGQ-PSWAGMNNSA-N. The full InChI is InChI=1S/C33H39FN2O5Si/c1-6-23-19-36(20-24(7-2)40-23)30-22(18-27-29(32(37)38)35-41-31(27)28(30)34)21-39-42(33(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-18,23-24H,6-7,19-21H2,1-5H3,(H,37,38)/t23-,24+.

What are the key properties of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid?

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid has a molecular weight of 590.77 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-diethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 150108480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).