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

C22H35NO5Si — CID 10526220

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

(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-hydroxyazetidin-2-one (PubChem CID 10526220) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 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-hydroxyazetidin-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-hydroxyazetidin-2-one
• PubChem CID: 10526220
• Molecular Formula: C22H35NO5Si
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.23
• IUPAC Name: (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-hydroxyazetidin-2-one
• SMILES: CC1(C)OC[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)C(=O)N2Cc2ccccc2)O1
• InChI: InChI=1S/C22H35NO5Si/c1-21(2,3)29(6,7)28-19(16-14-26-22(4,5)27-16)17-18(24)20(25)23(17)13-15-11-9-8-10-12-15/h8-12,16-19,24H,13-14H2,1-7H3/t16-,17+,18+,19+/m0/s1
• InChIKey: DTEPWWSZJCRWFA-WJFTUGDTSA-N
• XLogP: 3.30
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
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-hydroxyazetidin-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-hydroxyazetidin-2-one (CID 10526220) is (3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-2-one is CC1(C)OC[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)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-hydroxyazetidin-2-one?

The InChIKey is DTEPWWSZJCRWFA-WJFTUGDTSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-21(2,3)29(6,7)28-19(16-14-26-22(4,5)27-16)17-18(24)20(25)23(17)13-15-11-9-8-10-12-15/h8-12,16-19,24H,13-14H2,1-7H3/t16-,17+,18+,19+/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-hydroxyazetidin-2-one?

(3R,4R)-1-benzyl-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-hydroxyazetidin-2-one has a molecular weight of 421.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 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-hydroxyazetidin-2-one is sourced from PubChem (CID 10526220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).