3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C25H26Cl2N2O8 — CID 11444263

About 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 11444263) has the molecular formula C25H26Cl2N2O8 and a molecular weight of 553.40 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• PubChem CID: 11444263
• Molecular Formula: C25H26Cl2N2O8
• Molecular Weight: 553.40 g/mol
• Exact Mass: 552.11
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)N1CCC(O)C1
• InChI: InChI=1S/C25H26Cl2N2O8/c26-18-2-1-3-19(27)17(18)12-35-16-6-4-14(5-7-16)10-20(25(33)34)28-23(31)21-22(37-13-36-21)24(32)29-9-8-15(30)11-29/h1-7,15,20-22,30H,8-13H2,(H,28,31)(H,33,34)
• InChIKey: CJOZZVPLUNVBDM-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.40
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 11444263) is 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is O=C(O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)C1OCOC1C(=O)N1CCC(O)C1.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

The InChIKey is CJOZZVPLUNVBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O8/c26-18-2-1-3-19(27)17(18)12-35-16-6-4-14(5-7-16)10-20(25(33)34)28-23(31)21-22(37-13-36-21)24(32)29-9-8-15(30)11-29/h1-7,15,20-22,30H,8-13H2,(H,28,31)(H,33,34).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid?

3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 553.40 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11444263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).