benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C44H60N2O8Si — CID 69101848

About benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 69101848) has the molecular formula C44H60N2O8Si and a molecular weight of 773.06 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 69101848
• Molecular Formula: C44H60N2O8Si
• Molecular Weight: 773.06 g/mol
• Exact Mass: 772.41
• IUPAC Name: benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: C=CCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)C(=O)CO4)CN(C(=O)OCc3ccccc3)C[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C44H60N2O8Si/c1-9-23-50-37-19-17-36(18-20-37)43-40(51-29-35-16-21-39-38(25-35)46(22-13-24-49-8)42(47)30-52-39)26-45(44(48)53-28-34-14-11-10-12-15-34)27-41(43)54-55(31(2)3,32(4)5)33(6)7/h9-12,14-21,25,31-33,40-41,43H,1,13,22-24,26-30H2,2-8H3/t40-,41+,43+/m0/s1
• InChIKey: GISUDUFQVKUDKG-IIJZIWTASA-N
• XLogP: 8.90
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.06
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The IUPAC name of benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 69101848) is benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is C=CCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)C(=O)CO4)CN(C(=O)OCc3ccccc3)C[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.

What is the InChIKey of benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The InChIKey is GISUDUFQVKUDKG-IIJZIWTASA-N. The full InChI is InChI=1S/C44H60N2O8Si/c1-9-23-50-37-19-17-36(18-20-37)43-40(51-29-35-16-21-39-38(25-35)46(22-13-24-49-8)42(47)30-52-39)26-45(44(48)53-28-34-14-11-10-12-15-34)27-41(43)54-55(31(2)3,32(4)5)33(6)7/h9-12,14-21,25,31-33,40-41,43H,1,13,22-24,26-30H2,2-8H3/t40-,41+,43+/m0/s1.

What are the key properties of benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 773.06 g/mol, XLogP of 8.90, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 69101848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).