benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C41H56N2O9Si — CID 10395277

About benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10395277) has the molecular formula C41H56N2O9Si and a molecular weight of 748.99 g/mol. Its IUPAC name is benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 10395277
• Molecular Formula: C41H56N2O9Si
• Molecular Weight: 748.99 g/mol
• Exact Mass: 748.38
• IUPAC Name: benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COc1ccc(C(=O)[C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)cc1Oc1ccc(C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C41H56N2O9Si/c1-39(2,3)52-37(45)42-31(26-50-53(10,11)40(4,5)6)23-28-17-20-32(21-18-28)51-35-24-30(19-22-34(35)47-9)36(44)33-27-49-41(7,8)43(33)38(46)48-25-29-15-13-12-14-16-29/h12-22,24,31,33H,23,25-27H2,1-11H3,(H,42,45)/t31-,33+/m0/s1
• InChIKey: NCSZOFWETQNSSZ-CQTOTRCISA-N
• XLogP: 8.90
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.99
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10395277) is benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(C(=O)[C@H]2COC(C)(C)N2C(=O)OCc2ccccc2)cc1Oc1ccc(C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is NCSZOFWETQNSSZ-CQTOTRCISA-N. The full InChI is InChI=1S/C41H56N2O9Si/c1-39(2,3)52-37(45)42-31(26-50-53(10,11)40(4,5)6)23-28-17-20-32(21-18-28)51-35-24-30(19-22-34(35)47-9)36(44)33-27-49-41(7,8)43(33)38(46)48-25-29-15-13-12-14-16-29/h12-22,24,31,33H,23,25-27H2,1-11H3,(H,42,45)/t31-,33+/m0/s1.

What are the key properties of benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 748.99 g/mol, XLogP of 8.90, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[3-[4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-4-methoxybenzoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10395277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).