3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid

C30H33ClFN3O5 — CID 168817332

About 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid (PubChem CID 168817332) has the molecular formula C30H33ClFN3O5 and a molecular weight of 570.06 g/mol. Its IUPAC name is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid
• PubChem CID: 168817332
• Molecular Formula: C30H33ClFN3O5
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(CCC(=O)O)n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C30H33ClFN3O5/c1-30(24-7-5-20(31)15-25(24)32)39-26-4-2-3-23(29(26)40-30)19-9-12-34(13-10-19)18-27-33-16-21(6-8-28(36)37)35(27)17-22-11-14-38-22/h2-5,7,15-16,19,22H,6,8-14,17-18H2,1H3,(H,36,37)/t22-,30?/m0/s1
• InChIKey: YSVCEEVGGSUYCB-VUUJKMBOSA-N
• XLogP: 5.51
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid?

The IUPAC name of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid (CID 168817332) is 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid?

The canonical SMILES for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(CCC(=O)O)n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid?

The InChIKey is YSVCEEVGGSUYCB-VUUJKMBOSA-N. The full InChI is InChI=1S/C30H33ClFN3O5/c1-30(24-7-5-20(31)15-25(24)32)39-26-4-2-3-23(29(26)40-30)19-9-12-34(13-10-19)18-27-33-16-21(6-8-28(36)37)35(27)17-22-11-14-38-22/h2-5,7,15-16,19,22H,6,8-14,17-18H2,1H3,(H,36,37)/t22-,30?/m0/s1.

What are the key properties of 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid?

3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid has a molecular weight of 570.06 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 168817332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).