3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C26H35FN2O3 — CID 139999821

About 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 139999821) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 139999821
• Molecular Formula: C26H35FN2O3
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.26
• IUPAC Name: 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC4CCC4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C26H35FN2O3/c1-32-21-7-9-25-23(15-21)22(11-13-28-25)24(27)8-5-19-12-14-29(16-18-3-2-4-18)17-20(19)6-10-26(30)31/h7,9,11,13,15,18-20,24H,2-6,8,10,12,14,16-17H2,1H3,(H,30,31)/t19-,20+,24?/m1/s1
• InChIKey: GPFKGLQDZDYBQK-HVUWCZLESA-N
• XLogP: 5.64
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 139999821) is 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC4CCC4)C[C@@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is GPFKGLQDZDYBQK-HVUWCZLESA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-32-21-7-9-25-23(15-21)22(11-13-28-25)24(27)8-5-19-12-14-29(16-18-3-2-4-18)17-20(19)6-10-26(30)31/h7,9,11,13,15,18-20,24H,2-6,8,10,12,14,16-17H2,1H3,(H,30,31)/t19-,20+,24?/m1/s1.

What are the key properties of 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 442.58 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-(cyclobutylmethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 139999821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).