Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate

C₂₂H₂₈F₂N₄O₃ — CID 118613828

About Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate

Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate (PubChem CID 118613828) has the molecular formula C₂₂H₂₈F₂N₄O₃ and a molecular weight of 434.49 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
• PubChem CID: 118613828
• Molecular Formula: C₂₂H₂₈F₂N₄O₃
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.21
• IUPAC Name: tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
• SMILES: Cc1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
• InChI: InChI=1S/C22H28F2N4O3/c1-12-25-18-9-28(10-19(18)26-12)14-8-17(27-21(29)31-22(2,3)4)20(30-11-14)15-7-13(23)5-6-16(15)24/h5-7,14,17,20H,8-11H2,1-4H3,(H,25,26)(H,27,29)/t14-,17+,20-/m1/s1
• InChIKey: KINFLJSFLFWATR-CFLQYTFWSA-N
• XLogP: 3.74
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate (CID 118613828) is tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate is Cc1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2.

What is the InChIKey of Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

The InChIKey is KINFLJSFLFWATR-CFLQYTFWSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-12-25-18-9-28(10-19(18)26-12)14-8-17(27-21(29)31-22(2,3)4)20(30-11-14)15-7-13(23)5-6-16(15)24/h5-7,14,17,20H,8-11H2,1-4H3,(H,25,26)(H,27,29)/t14-,17+,20-/m1/s1.

What are the key properties of Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate has a molecular weight of 434.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 118613828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118613828 — identifiers, structure, computed properties (public domain)

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