3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C30H30Cl2N2O4 — CID 170882869

About 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882869) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882869
• Molecular Formula: C30H30Cl2N2O4
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.16
• IUPAC Name: 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: Cc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(Cl)c(N2CCCCC2)c1Cl
• InChI: InChI=1S/C30H30Cl2N2O4/c1-18-19(15-25(31)28(27(18)32)34-13-7-2-8-14-34)16-26(29(35)36)33-30(37)38-17-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,15,24,26H,2,7-8,13-14,16-17H2,1H3,(H,33,37)(H,35,36)
• InChIKey: WRTLDWZVGPAIHN-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882869) is 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(Cl)c(N2CCCCC2)c1Cl.

What is the InChIKey of 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is WRTLDWZVGPAIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-18-19(15-25(31)28(27(18)32)34-13-7-2-8-14-34)16-26(29(35)36)33-30(37)38-17-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h3-6,9-12,15,24,26H,2,7-8,13-14,16-17H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 553.49 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).