Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate

C₁₉H₂₂F₂N₄O₃ — CID 118614346

About Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate

Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate (PubChem CID 118614346) has the molecular formula C₁₉H₂₂F₂N₄O₃ and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate
• PubChem CID: 118614346
• Molecular Formula: C₁₉H₂₂F₂N₄O₃
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.17
• IUPAC Name: ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
• InChI: InChI=1S/C19H22F2N4O3/c1-2-27-19(26)18-23-15-7-25(8-16(15)24-18)11-6-14(22)17(28-9-11)12-5-10(20)3-4-13(12)21/h3-5,11,14,17H,2,6-9,22H2,1H3,(H,23,24)/t11-,14+,17-/m1/s1
• InChIKey: XGCFXXBPRQWGLF-HYSWKAIVSA-N
• XLogP: 2.04
• TPSA: 93.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?

The IUPAC name of Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate (CID 118614346) is ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate.

What is the SMILES notation for Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?

The canonical SMILES for Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate is CCOC(=O)c1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.

What is the InChIKey of Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?

The InChIKey is XGCFXXBPRQWGLF-HYSWKAIVSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-2-27-19(26)18-23-15-7-25(8-16(15)24-18)11-6-14(22)17(28-9-11)12-5-10(20)3-4-13(12)21/h3-5,11,14,17H,2,6-9,22H2,1H3,(H,23,24)/t11-,14+,17-/m1/s1.

What are the key properties of Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?

Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate is sourced from PubChem (CID 118614346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118614346 — identifiers, structure, computed properties (public domain)

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