methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate

C16H24IN3O4 — CID 157165702

About methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate

methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 157165702) has the molecular formula C16H24IN3O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
• PubChem CID: 157165702
• Molecular Formula: C16H24IN3O4
• Molecular Weight: 449.29 g/mol
• Exact Mass: 449.08
• IUPAC Name: methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(I)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C16H24IN3O4/c1-9-5-12(15-18-7-13(17)19-15)20(8-9)16(22)11(10(2)23-3)6-14(21)24-4/h7,9-12H,5-6,8H2,1-4H3,(H,18,19)/t9-,10+,11-,12-/m0/s1
• InChIKey: OTMRPNZJHPEKMN-USZNOCQGSA-N
• XLogP: 2.14
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.29
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?

The IUPAC name of methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 157165702) is methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate.

What is the SMILES notation for methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?

The canonical SMILES for methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(I)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?

The InChIKey is OTMRPNZJHPEKMN-USZNOCQGSA-N. The full InChI is InChI=1S/C16H24IN3O4/c1-9-5-12(15-18-7-13(17)19-15)20(8-9)16(22)11(10(2)23-3)6-14(21)24-4/h7,9-12H,5-6,8H2,1-4H3,(H,18,19)/t9-,10+,11-,12-/m0/s1.

What are the key properties of methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate?

methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 449.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-3-[(2S,4S)-2-(5-iodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 157165702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).