benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C45H66N2O8Si — CID 91414323

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

benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 91414323) has the molecular formula C45H66N2O8Si and a molecular weight of 791.11 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 91414323
• Molecular Formula: C45H66N2O8Si
• Molecular Weight: 791.11 g/mol
• Exact Mass: 790.46
• IUPAC Name: benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: COCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)OCc3ccccc3)C[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C45H66N2O8Si/c1-33(2)56(34(3)4,35(5)6)55-43-30-47(45(48)54-31-36-14-10-9-11-15-36)29-42(44(43)38-17-19-39(20-18-38)51-26-13-25-50-8)53-32-37-16-21-41-40(28-37)46(23-27-52-41)22-12-24-49-7/h9-11,14-21,28,33-35,42-44H,12-13,22-27,29-32H2,1-8H3/t42-,43+,44+/m0/s1
• InChIKey: TUQAPXQMXZIJRH-HHWNUHTHSA-N
• XLogP: 9.22
• TPSA: 88.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.11
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

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

The IUPAC name of benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 91414323) is benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

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

The canonical SMILES for benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is COCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)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)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The InChIKey is TUQAPXQMXZIJRH-HHWNUHTHSA-N. The full InChI is InChI=1S/C45H66N2O8Si/c1-33(2)56(34(3)4,35(5)6)55-43-30-47(45(48)54-31-36-14-10-9-11-15-36)29-42(44(43)38-17-19-39(20-18-38)51-26-13-25-50-8)53-32-37-16-21-41-40(28-37)46(23-27-52-41)22-12-24-49-7/h9-11,14-21,28,33-35,42-44H,12-13,22-27,29-32H2,1-8H3/t42-,43+,44+/m0/s1.

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

benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 791.11 g/mol, XLogP of 9.22, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4R,5S)-4-[4-(3-methoxypropoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 91414323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).