(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one

C29H41NO5Si — CID 10553776

About (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one

(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10553776) has the molecular formula C29H41NO5Si and a molecular weight of 511.74 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

• Compound Name: (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one
• PubChem CID: 10553776
• Molecular Formula: C29H41NO5Si
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.28
• IUPAC Name: (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one
• SMILES: CC1(C)OC[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)O1
• InChI: InChI=1S/C29H41NO5Si/c1-28(2,3)36(6,7)35-25(23-20-33-29(4,5)34-23)24-26(32-19-22-16-12-9-13-17-22)27(31)30(24)18-21-14-10-8-11-15-21/h8-17,23-26H,18-20H2,1-7H3/t23-,24-,25+,26+/m0/s1
• InChIKey: AQEDUDMDWKFFDJ-QEGGNFSNSA-N
• XLogP: 5.52
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one?

The IUPAC name of (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one (CID 10553776) is (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one.

What is the SMILES notation for (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one?

The canonical SMILES for (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one is CC1(C)OC[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)O1.

What is the InChIKey of (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one?

The InChIKey is AQEDUDMDWKFFDJ-QEGGNFSNSA-N. The full InChI is InChI=1S/C29H41NO5Si/c1-28(2,3)36(6,7)35-25(23-20-33-29(4,5)34-23)24-26(32-19-22-16-12-9-13-17-22)27(31)30(24)18-21-14-10-8-11-15-21/h8-17,23-26H,18-20H2,1-7H3/t23-,24-,25+,26+/m0/s1.

What are the key properties of (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one?

(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 511.74 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10553776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).