2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid

C25H19F4NO5 — CID 170882362

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 170882362) has the molecular formula C25H19F4NO5 and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 170882362
• Molecular Formula: C25H19F4NO5
• Molecular Weight: 489.42 g/mol
• Exact Mass: 489.12
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: O=C(NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C25H19F4NO5/c26-20-10-9-14(12-22(20)35-25(27,28)29)11-21(23(31)32)30-24(33)34-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21H,11,13H2,(H,30,33)(H,31,32)
• InChIKey: CBDRZSJKAQHIEH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid (CID 170882362) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid is O=C(NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is CBDRZSJKAQHIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO5/c26-20-10-9-14(12-22(20)35-25(27,28)29)11-21(23(31)32)30-24(33)34-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21H,11,13H2,(H,30,33)(H,31,32).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 489.42 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 170882362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).