methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate

C31H37F2N3O5 — CID 118109660

About methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate

methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate (PubChem CID 118109660) has the molecular formula C31H37F2N3O5 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 118109660
• Molecular Formula: C31H37F2N3O5
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.27
• IUPAC Name: methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@]1(C)C[C@@H](O)CN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)c(C#N)c1
• InChI: InChI=1S/C31H37F2N3O5/c1-30(2,33)19-35-12-10-20(11-13-35)18-41-26-9-8-21(14-22(26)16-34)24-6-5-7-25(32)27(24)28(38)36-17-23(37)15-31(36,3)29(39)40-4/h5-9,14,20,23,37H,10-13,15,17-19H2,1-4H3/t23-,31-/m1/s1
• InChIKey: YZOUBBIMHHFFSU-SLGOVJDISA-N
• XLogP: 4.34
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate (CID 118109660) is methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H](O)CN1C(=O)c1c(F)cccc1-c1ccc(OCC2CCN(CC(C)(C)F)CC2)c(C#N)c1.

What is the InChIKey of methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate?

The InChIKey is YZOUBBIMHHFFSU-SLGOVJDISA-N. The full InChI is InChI=1S/C31H37F2N3O5/c1-30(2,33)19-35-12-10-20(11-13-35)18-41-26-9-8-21(14-22(26)16-34)24-6-5-7-25(32)27(24)28(38)36-17-23(37)15-31(36,3)29(39)40-4/h5-9,14,20,23,37H,10-13,15,17-19H2,1-4H3/t23-,31-/m1/s1.

What are the key properties of methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate?

methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate has a molecular weight of 569.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118109660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).