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

C21H26N4O4 — CID 163224297

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

tert-butyl (2R)-2-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 163224297) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(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-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 163224297
• Molecular Formula: C21H26N4O4
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: tert-butyl (2R)-2-[[4-(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-c1cc2c([nH]1)CCNC2=O
• InChI: InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-9-6-13(25)12-28-18-11-22-7-4-14(18)17-10-15-16(24-17)5-8-23-19(15)26/h4,7,10-11,13,24H,5-6,8-9,12H2,1-3H3,(H,23,26)/t13-/m1/s1
• InChIKey: BSVJDVONLNHQKZ-CYBMUJFWSA-N
• XLogP: 2.75
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(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-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 163224297) is tert-butyl (2R)-2-[[4-(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-(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-(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-c1cc2c([nH]1)CCNC2=O.

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

The InChIKey is BSVJDVONLNHQKZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-9-6-13(25)12-28-18-11-22-7-4-14(18)17-10-15-16(24-17)5-8-23-19(15)26/h4,7,10-11,13,24H,5-6,8-9,12H2,1-3H3,(H,23,26)/t13-/m1/s1.

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

tert-butyl (2R)-2-[[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.75, 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-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 163224297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).