3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid

C24H26N2O4 — CID 124970918

About 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid

3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 124970918) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 124970918
• Molecular Formula: C24H26N2O4
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.19
• IUPAC Name: 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid
• SMILES: COc1ccccc1Cc1cnc([C@H]2CCCN(Cc3cccc(C(=O)O)c3)C2)o1
• InChI: InChI=1S/C24H26N2O4/c1-29-22-10-3-2-7-18(22)13-21-14-25-23(30-21)20-9-5-11-26(16-20)15-17-6-4-8-19(12-17)24(27)28/h2-4,6-8,10,12,14,20H,5,9,11,13,15-16H2,1H3,(H,27,28)/t20-/m0/s1
• InChIKey: JTKAWDGTGAZXHB-FQEVSTJZSA-N
• XLogP: 4.35
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid (CID 124970918) is 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid is COc1ccccc1Cc1cnc([C@H]2CCCN(Cc3cccc(C(=O)O)c3)C2)o1.

What is the InChIKey of 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?

The InChIKey is JTKAWDGTGAZXHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-22-10-3-2-7-18(22)13-21-14-25-23(30-21)20-9-5-11-26(16-20)15-17-6-4-8-19(12-17)24(27)28/h2-4,6-8,10,12,14,20H,5,9,11,13,15-16H2,1H3,(H,27,28)/t20-/m0/s1.

What are the key properties of 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid?

3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 124970918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).