2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C22H35IN3O4P — CID 176688995

About 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 176688995) has the molecular formula C22H35IN3O4P and a molecular weight of 563.42 g/mol. Its IUPAC name is 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 176688995
• Molecular Formula: C22H35IN3O4P
• Molecular Weight: 563.42 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cc(N2CC(CC3CCN(CC4(COPI)CC4)CC3)C2)no1
• InChI: InChI=1S/C22H35IN3O4P/c1-15(2)20(21(27)28)18-10-19(24-30-18)26-11-17(12-26)9-16-3-7-25(8-4-16)13-22(5-6-22)14-29-31-23/h10,15-17,20,31H,3-9,11-14H2,1-2H3,(H,27,28)
• InChIKey: UKIPHVCSWSNZGA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 79.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 176688995) is 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(N2CC(CC3CCN(CC4(COPI)CC4)CC3)C2)no1.

What is the InChIKey of 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is UKIPHVCSWSNZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IN3O4P/c1-15(2)20(21(27)28)18-10-19(24-30-18)26-11-17(12-26)9-16-3-7-25(8-4-16)13-22(5-6-22)14-29-31-23/h10,15-17,20,31H,3-9,11-14H2,1-2H3,(H,27,28).

What are the key properties of 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 563.42 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-[[1-(iodophosphanyloxymethyl)cyclopropyl]methyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 176688995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).