(3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one

C39H47NO3Si — CID 10995631

About (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one

(3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one (PubChem CID 10995631) has the molecular formula C39H47NO3Si and a molecular weight of 605.90 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one
• PubChem CID: 10995631
• Molecular Formula: C39H47NO3Si
• Molecular Weight: 605.90 g/mol
• Exact Mass: 605.33
• IUPAC Name: (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one
• SMILES: C[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C39H47NO3Si/c1-29(43-44(6,7)38(3,4)5)35-36(40(37(35)41)28-31-20-12-8-13-21-31)30(2)42-39(32-22-14-9-15-23-32,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,29-30,35-36H,28H2,1-7H3/t29-,30+,35-,36-/m1/s1
• InChIKey: QOJPRPTWZYAMGP-ANCUJIGRSA-N
• XLogP: 8.82
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.90
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one?

The IUPAC name of (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one (CID 10995631) is (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one.

What is the SMILES notation for (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one?

The canonical SMILES for (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one is C[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1Cc1ccccc1.

What is the InChIKey of (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one?

The InChIKey is QOJPRPTWZYAMGP-ANCUJIGRSA-N. The full InChI is InChI=1S/C39H47NO3Si/c1-29(43-44(6,7)38(3,4)5)35-36(40(37(35)41)28-31-20-12-8-13-21-31)30(2)42-39(32-22-14-9-15-23-32,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,29-30,35-36H,28H2,1-7H3/t29-,30+,35-,36-/m1/s1.

What are the key properties of (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one?

(3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one has a molecular weight of 605.90 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one is sourced from PubChem (CID 10995631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).