(3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

C35H51F3N2O9SSi — CID 87422299

About (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

(3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (PubChem CID 87422299) has the molecular formula C35H51F3N2O9SSi and a molecular weight of 760.94 g/mol. Its IUPAC name is (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• PubChem CID: 87422299
• Molecular Formula: C35H51F3N2O9SSi
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.30
• IUPAC Name: (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C35H51F3N2O9SSi/c1-23(2)51(24(3)4,25(5)6)49-32-21-40(34(41)42)20-31(33(32)27-10-12-28(13-11-27)48-50(43,44)35(36,37)38)47-22-26-9-14-30-29(19-26)39(16-18-46-30)15-8-17-45-7/h9-14,19,23-25,31-33H,8,15-18,20-22H2,1-7H3,(H,41,42)/t31-,32+,33+/m0/s1
• InChIKey: DUMMUGPJWKVBJO-WIHCDAFUSA-N
• XLogP: 7.37
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (CID 87422299) is (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc21.

What is the InChIKey of (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The InChIKey is DUMMUGPJWKVBJO-WIHCDAFUSA-N. The full InChI is InChI=1S/C35H51F3N2O9SSi/c1-23(2)51(24(3)4,25(5)6)49-32-21-40(34(41)42)20-31(33(32)27-10-12-28(13-11-27)48-50(43,44)35(36,37)38)47-22-26-9-14-30-29(19-26)39(16-18-46-30)15-8-17-45-7/h9-14,19,23-25,31-33H,8,15-18,20-22H2,1-7H3,(H,41,42)/t31-,32+,33+/m0/s1.

What are the key properties of (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

(3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid has a molecular weight of 760.94 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87422299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).