tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C27H28N4O3 — CID 175987201

About tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 175987201) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 175987201
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1
• InChI: InChI=1S/C27H28N4O3/c1-27(2,3)34-26(32)31-15-12-19(31)17-33-22-16-28-14-11-20(22)24-23(18-8-5-4-6-9-18)25-21(30-24)10-7-13-29-25/h4-11,13-14,16,19,30H,12,15,17H2,1-3H3/t19-/m1/s1
• InChIKey: OJVPKXSHRDOJIK-LJQANCHMSA-N
• XLogP: 5.68
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 175987201) is tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.

What is the InChIKey of tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is OJVPKXSHRDOJIK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,3)34-26(32)31-15-12-19(31)17-33-22-16-28-14-11-20(22)24-23(18-8-5-4-6-9-18)25-21(30-24)10-7-13-29-25/h4-11,13-14,16,19,30H,12,15,17H2,1-3H3/t19-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 175987201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).