ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate

C30H36FN3O4SSi — CID 164915716

About ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate

ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate (PubChem CID 164915716) has the molecular formula C30H36FN3O4SSi and a molecular weight of 581.79 g/mol. Its IUPAC name is ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate
• PubChem CID: 164915716
• Molecular Formula: C30H36FN3O4SSi
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.22
• IUPAC Name: ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc([Si](C)(C)C)c(F)c(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
• InChI: InChI=1S/C30H36FN3O4SSi/c1-8-37-29(35)24-18-26(40(5,6)7)27(31)23(32-24)17-22(34-39(36)30(2,3)4)19-13-9-10-14-20(19)28-21-15-11-12-16-25(21)38-33-28/h9-16,18,22,34H,8,17H2,1-7H3/t22-,39-/m0/s1
• InChIKey: NKQJINOMBZEGHI-NXTAUOLQSA-N
• XLogP: 6.09
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	6.09
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 ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate?

The IUPAC name of ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate (CID 164915716) is ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate is CCOC(=O)c1cc([Si](C)(C)C)c(F)c(C[C@H](N[S@@](=O)C(C)(C)C)c2ccccc2-c2noc3ccccc23)n1.

What is the InChIKey of ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate?

The InChIKey is NKQJINOMBZEGHI-NXTAUOLQSA-N. The full InChI is InChI=1S/C30H36FN3O4SSi/c1-8-37-29(35)24-18-26(40(5,6)7)27(31)23(32-24)17-22(34-39(36)30(2,3)4)19-13-9-10-14-20(19)28-21-15-11-12-16-25(21)38-33-28/h9-16,18,22,34H,8,17H2,1-7H3/t22-,39-/m0/s1.

What are the key properties of ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate?

ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate has a molecular weight of 581.79 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2S)-2-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-fluoro-4-trimethylsilylpyridine-2-carboxylate is sourced from PubChem (CID 164915716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).