(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H24FNO5 — CID 164698646

About (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 164698646) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 164698646
• Molecular Formula: C22H24FNO5
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.16
• IUPAC Name: (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• SMILES: COc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3cc(C)cc(F)c3)CC[C@H]2O)c1
• InChI: InChI=1S/C22H24FNO5/c1-14-8-16(11-17(23)9-14)20(26)24-7-6-19(25)22(13-24,21(27)28)12-15-4-3-5-18(10-15)29-2/h3-5,8-11,19,25H,6-7,12-13H2,1-2H3,(H,27,28)/t19-,22-/m1/s1
• InChIKey: XZWCEEPKKKXUPZ-DENIHFKCSA-N
• XLogP: 2.66
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 164698646) is (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C[C@@]2(C(=O)O)CN(C(=O)c3cc(C)cc(F)c3)CC[C@H]2O)c1.

What is the InChIKey of (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

The InChIKey is XZWCEEPKKKXUPZ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-14-8-16(11-17(23)9-14)20(26)24-7-6-19(25)22(13-24,21(27)28)12-15-4-3-5-18(10-15)29-2/h3-5,8-11,19,25H,6-7,12-13H2,1-2H3,(H,27,28)/t19-,22-/m1/s1.

What are the key properties of (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?

(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164698646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).