[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C18H20Cl2N2O4 — CID 2411742

About [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2411742) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
• PubChem CID: 2411742
• Molecular Formula: C18H20Cl2N2O4
• Molecular Weight: 399.27 g/mol
• Exact Mass: 398.08
• IUPAC Name: [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
• SMILES: COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C
• InChI: InChI=1S/C18H20Cl2N2O4/c1-10-5-14(12(3)22(10)11(2)8-25-4)16(23)9-26-18(24)13-6-15(19)17(20)21-7-13/h5-7,11H,8-9H2,1-4H3/t11-/m1/s1
• InChIKey: SMXHSAHIAZTKNC-LLVKDONJSA-N
• XLogP: 4.05
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.27
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?

The IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2411742) is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

What is the SMILES notation for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?

The canonical SMILES for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C.

What is the InChIKey of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?

The InChIKey is SMXHSAHIAZTKNC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c1-10-5-14(12(3)22(10)11(2)8-25-4)16(23)9-26-18(24)13-6-15(19)17(20)21-7-13/h5-7,11H,8-9H2,1-4H3/t11-/m1/s1.

What are the key properties of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2411742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).