ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate

C18H31I2NO4Si — CID 102519854

About ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate

ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate (PubChem CID 102519854) has the molecular formula C18H31I2NO4Si and a molecular weight of 607.34 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
• PubChem CID: 102519854
• Molecular Formula: C18H31I2NO4Si
• Molecular Weight: 607.34 g/mol
• Exact Mass: 607.01
• IUPAC Name: ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
• SMILES: CCOC(=O)/C(I)=C(\I)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C18H31I2NO4Si/c1-9-24-17(23)14(20)13(19)10(2)15-12(16(22)21-15)11(3)25-26(7,8)18(4,5)6/h10-12,15H,9H2,1-8H3,(H,21,22)/b14-13+/t10-,11+,12+,15+/m0/s1
• InChIKey: SYRRCMDVPUHEMU-RXMVNBGLSA-N
• XLogP: 4.79
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.34
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate (CID 102519854) is ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate.

What is the SMILES notation for ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate?

The canonical SMILES for ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate is CCOC(=O)/C(I)=C(\I)[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate?

The InChIKey is SYRRCMDVPUHEMU-RXMVNBGLSA-N. The full InChI is InChI=1S/C18H31I2NO4Si/c1-9-24-17(23)14(20)13(19)10(2)15-12(16(22)21-15)11(3)25-26(7,8)18(4,5)6/h10-12,15H,9H2,1-8H3,(H,21,22)/b14-13+/t10-,11+,12+,15+/m0/s1.

What are the key properties of ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate?

ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate has a molecular weight of 607.34 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate is sourced from PubChem (CID 102519854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).