methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate

C20H31FO3Si — CID 151278311

About methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate

methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate (PubChem CID 151278311) has the molecular formula C20H31FO3Si and a molecular weight of 366.55 g/mol. Its IUPAC name is methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
• PubChem CID: 151278311
• Molecular Formula: C20H31FO3Si
• Molecular Weight: 366.55 g/mol
• Exact Mass: 366.20
• IUPAC Name: methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
• SMILES: COC(=O)C(C)(F)[C@H](c1cccc(O[Si](C)(C)C(C)(C)C)c1)C1CC1
• InChI: InChI=1S/C20H31FO3Si/c1-19(2,3)25(6,7)24-16-10-8-9-15(13-16)17(14-11-12-14)20(4,21)18(22)23-5/h8-10,13-14,17H,11-12H2,1-7H3/t17-,20?/m0/s1
• InChIKey: NXVDQDBFMHCXPI-DIMJTDRSSA-N
• XLogP: 5.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?

The IUPAC name of methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate (CID 151278311) is methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate.

What is the SMILES notation for methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?

The canonical SMILES for methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate is COC(=O)C(C)(F)[C@H](c1cccc(O[Si](C)(C)C(C)(C)C)c1)C1CC1.

What is the InChIKey of methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?

The InChIKey is NXVDQDBFMHCXPI-DIMJTDRSSA-N. The full InChI is InChI=1S/C20H31FO3Si/c1-19(2,3)25(6,7)24-16-10-8-9-15(13-16)17(14-11-12-14)20(4,21)18(22)23-5/h8-10,13-14,17H,11-12H2,1-7H3/t17-,20?/m0/s1.

What are the key properties of methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate?

methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate has a molecular weight of 366.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate is sourced from PubChem (CID 151278311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).