ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

C22H31N3O6 — CID 131735271

About ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate

ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 131735271) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 131735271
• Molecular Formula: C22H31N3O6
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.22
• IUPAC Name: ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2cccnc2N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C22H31N3O6/c1-5-30-20(27)16-13-15-7-6-10-23-18(15)25(16)19(26)17(14-8-11-29-12-9-14)24-21(28)31-22(2,3)4/h6-7,10,14,16-17H,5,8-9,11-13H2,1-4H3,(H,24,28)/t16-,17-/m0/s1
• InChIKey: FCIVFIBUYNQYQS-IRXDYDNUSA-N
• XLogP: 2.22
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate (CID 131735271) is ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)[C@@H]1Cc2cccnc2N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1.

What is the InChIKey of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is FCIVFIBUYNQYQS-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-5-30-20(27)16-13-15-7-6-10-23-18(15)25(16)19(26)17(14-8-11-29-12-9-14)24-21(28)31-22(2,3)4/h6-7,10,14,16-17H,5,8-9,11-13H2,1-4H3,(H,24,28)/t16-,17-/m0/s1.

What are the key properties of ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate?

ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 131735271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).