(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid

C20H22FN3O4 — CID 164688508

About (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 164688508) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid
• PubChem CID: 164688508
• Molecular Formula: C20H22FN3O4
• Molecular Weight: 387.41 g/mol
• Exact Mass: 387.16
• IUPAC Name: (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid
• SMILES: O=C(CCc1cnccn1)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
• InChI: InChI=1S/C20H22FN3O4/c21-15-3-1-14(2-4-15)11-20(19(27)28)13-24(10-7-17(20)25)18(26)6-5-16-12-22-8-9-23-16/h1-4,8-9,12,17,25H,5-7,10-11,13H2,(H,27,28)/t17-,20-/m1/s1
• InChIKey: KPUYJONVBBVYGF-YLJYHZDGSA-N
• XLogP: 1.46
• TPSA: 103.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.41
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid (CID 164688508) is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid is O=C(CCc1cnccn1)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.

What is the InChIKey of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid?

The InChIKey is KPUYJONVBBVYGF-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-15-3-1-14(2-4-15)11-20(19(27)28)13-24(10-7-17(20)25)18(26)6-5-16-12-22-8-9-23-16/h1-4,8-9,12,17,25H,5-7,10-11,13H2,(H,27,28)/t17-,20-/m1/s1.

What are the key properties of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid?

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164688508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).