tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate

C27H42F2N6O5 — CID 146151563

About tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 146151563) has the molecular formula C27H42F2N6O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 146151563
• Molecular Formula: C27H42F2N6O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.32
• IUPAC Name: tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
• InChI: InChI=1S/C27H42F2N6O5/c1-24(2,3)20(35-12-18(31-32-35)16-8-9-16)22(38)33-11-17(36)10-19(33)21(37)30-14-26(7)13-27(28,29)15-34(26)23(39)40-25(4,5)6/h12,16-17,19-20,36H,8-11,13-15H2,1-7H3,(H,30,37)/t17-,19+,20-,26?/m1/s1
• InChIKey: BPCOUDSTFXBAEQ-ATYHUHOASA-N
• XLogP: 2.86
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate (CID 146151563) is tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1(C)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?

The InChIKey is BPCOUDSTFXBAEQ-ATYHUHOASA-N. The full InChI is InChI=1S/C27H42F2N6O5/c1-24(2,3)20(35-12-18(31-32-35)16-8-9-16)22(38)33-11-17(36)10-19(33)21(37)30-14-26(7)13-27(28,29)15-34(26)23(39)40-25(4,5)6/h12,16-17,19-20,36H,8-11,13-15H2,1-7H3,(H,30,37)/t17-,19+,20-,26?/m1/s1.

What are the key properties of tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate?

tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 146151563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).