tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C21H25IN4O4 — CID 163224074

About tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 163224074) has the molecular formula C21H25IN4O4 and a molecular weight of 524.36 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 163224074
• Molecular Formula: C21H25IN4O4
• Molecular Weight: 524.36 g/mol
• Exact Mass: 524.09
• IUPAC Name: tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1I)C(=O)NCC2
• InChI: InChI=1S/C21H25IN4O4/c1-21(2,3)30-20(28)26-9-6-12(26)11-29-15-10-23-7-4-13(15)18-17(22)16-14(25-18)5-8-24-19(16)27/h4,7,10,12,25H,5-6,8-9,11H2,1-3H3,(H,24,27)/t12-/m1/s1
• InChIKey: ZITARNMDUXGTFC-GFCCVEGCSA-N
• XLogP: 3.36
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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 tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 163224074) is tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2c(c1I)C(=O)NCC2.

What is the InChIKey of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is ZITARNMDUXGTFC-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25IN4O4/c1-21(2,3)30-20(28)26-9-6-12(26)11-29-15-10-23-7-4-13(15)18-17(22)16-14(25-18)5-8-24-19(16)27/h4,7,10,12,25H,5-6,8-9,11H2,1-3H3,(H,24,27)/t12-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 524.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 163224074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).