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

C43H58N2O9Si — CID 86613699

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

benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 86613699) has the molecular formula C43H58N2O9Si and a molecular weight of 775.03 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 86613699
• Molecular Formula: C43H58N2O9Si
• Molecular Weight: 775.03 g/mol
• Exact Mass: 774.39
• IUPAC Name: benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(C(=O)OC)cc3)cc21
• InChI: InChI=1S/C43H58N2O9Si/c1-29(2)55(30(3)4,31(5)6)54-39-25-44(43(48)53-26-32-13-10-9-11-14-32)24-38(41(39)34-16-18-35(19-17-34)42(47)50-8)51-27-33-15-20-37-36(23-33)45(21-12-22-49-7)40(46)28-52-37/h9-11,13-20,23,29-31,38-39,41H,12,21-22,24-28H2,1-8H3/t38-,39+,41+/m0/s1
• InChIKey: DGJVEIRXVBSJTI-USBBMYKGSA-N
• XLogP: 8.12
• TPSA: 113.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.03
LogP ≤ 5	8.12
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-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The IUPAC name of benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 86613699) is benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-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-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3c3ccc(C(=O)OC)cc3)cc21.

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

The InChIKey is DGJVEIRXVBSJTI-USBBMYKGSA-N. The full InChI is InChI=1S/C43H58N2O9Si/c1-29(2)55(30(3)4,31(5)6)54-39-25-44(43(48)53-26-32-13-10-9-11-14-32)24-38(41(39)34-16-18-35(19-17-34)42(47)50-8)51-27-33-15-20-37-36(23-33)45(21-12-22-49-7)40(46)28-52-37/h9-11,13-20,23,29-31,38-39,41H,12,21-22,24-28H2,1-8H3/t38-,39+,41+/m0/s1.

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

benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 775.03 g/mol, XLogP of 8.12, 16 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-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 86613699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).