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

C30H35F2N3O5 — CID 118109977

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

(2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 118109977) has the molecular formula C30H35F2N3O5 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 118109977
• Molecular Formula: C30H35F2N3O5
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.25
• IUPAC Name: (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3C[C@H](O)C[C@@]3(C)C(=O)O)cc2C#N)CC1
• InChI: InChI=1S/C30H35F2N3O5/c1-29(2,32)18-34-11-9-19(10-12-34)17-40-25-8-7-20(13-21(25)15-33)23-5-4-6-24(31)26(23)27(37)35-16-22(36)14-30(35,3)28(38)39/h4-8,13,19,22,36H,9-12,14,16-18H2,1-3H3,(H,38,39)/t22-,30+/m1/s1
• InChIKey: YPLCFUJMTYAMDA-RCRUUEGKSA-N
• XLogP: 4.25
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (CID 118109977) is (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is CC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3C[C@H](O)C[C@@]3(C)C(=O)O)cc2C#N)CC1.

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

The InChIKey is YPLCFUJMTYAMDA-RCRUUEGKSA-N. The full InChI is InChI=1S/C30H35F2N3O5/c1-29(2,32)18-34-11-9-19(10-12-34)17-40-25-8-7-20(13-21(25)15-33)23-5-4-6-24(31)26(23)27(37)35-16-22(36)14-30(35,3)28(38)39/h4-8,13,19,22,36H,9-12,14,16-18H2,1-3H3,(H,38,39)/t22-,30+/m1/s1.

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

(2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 555.62 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-6-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).