[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid

C27H34FN3O9 — CID 175216511

About [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid

[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid (PubChem CID 175216511) has the molecular formula C27H34FN3O9 and a molecular weight of 563.58 g/mol. Its IUPAC name is [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
• PubChem CID: 175216511
• Molecular Formula: C27H34FN3O9
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.23
• IUPAC Name: [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid
• SMILES: CC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)NC(C)C(=O)OC(C)C(Oc1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C27H34FN3O9/c1-14(2)22(40-19-9-7-18(28)8-10-19)17(6)39-26(34)16(5)30-24(32)21-23(37-13-38-25(33)15(3)4)20(11-12-29-21)31-27(35)36/h7-12,14-17,22H,13H2,1-6H3,(H,29,31)(H,30,32)(H,35,36)
• InChIKey: LMDKEVXZMLVAPO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?

The IUPAC name of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid (CID 175216511) is [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid.

What is the SMILES notation for [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?

The canonical SMILES for [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid is CC(C)C(=O)OCOc1c(NC(=O)O)ccnc1C(=O)NC(C)C(=O)OC(C)C(Oc1ccc(F)cc1)C(C)C.

What is the InChIKey of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?

The InChIKey is LMDKEVXZMLVAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O9/c1-14(2)22(40-19-9-7-18(28)8-10-19)17(6)39-26(34)16(5)30-24(32)21-23(37-13-38-25(33)15(3)4)20(11-12-29-21)31-27(35)36/h7-12,14-17,22H,13H2,1-6H3,(H,29,31)(H,30,32)(H,35,36).

What are the key properties of [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid?

[2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid has a molecular weight of 563.58 g/mol, XLogP of 4.00, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[3-(4-fluorophenoxy)-4-methylpentan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-3-(2-methylpropanoyloxymethoxy)-4-pyridinyl]carbamic acid is sourced from PubChem (CID 175216511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).