(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid

C22H33FN2O3 — CID 164694461

About (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid (PubChem CID 164694461) has the molecular formula C22H33FN2O3 and a molecular weight of 392.52 g/mol. Its IUPAC name is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
• PubChem CID: 164694461
• Molecular Formula: C22H33FN2O3
• Molecular Weight: 392.52 g/mol
• Exact Mass: 392.25
• IUPAC Name: (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
• SMILES: CC(C)(CN1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1)N1CCCCC1
• InChI: InChI=1S/C22H33FN2O3/c1-21(2,25-10-4-3-5-11-25)15-24-12-9-19(26)22(16-24,20(27)28)14-17-7-6-8-18(23)13-17/h6-8,13,19,26H,3-5,9-12,14-16H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
• InChIKey: ASGRAAPCTVJITA-SIKLNZKXSA-N
• XLogP: 2.77
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.52
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid (CID 164694461) is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid is CC(C)(CN1CC[C@H](O)[C@](Cc2cccc(F)c2)(C(=O)O)C1)N1CCCCC1.

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

The InChIKey is ASGRAAPCTVJITA-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H33FN2O3/c1-21(2,25-10-4-3-5-11-25)15-24-12-9-19(26)22(16-24,20(27)28)14-17-7-6-8-18(23)13-17/h6-8,13,19,26H,3-5,9-12,14-16H2,1-2H3,(H,27,28)/t19-,22+/m0/s1.

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

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid has a molecular weight of 392.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 164694461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).