[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C22H25NO6 — CID 2468667

About [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 2468667) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
• PubChem CID: 2468667
• Molecular Formula: C22H25NO6
• Molecular Weight: 399.44 g/mol
• Exact Mass: 399.17
• IUPAC Name: [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
• SMILES: COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C22H25NO6/c1-14-9-18(16(3)23(14)15(2)11-26-4)19(24)12-27-22(25)8-6-17-5-7-20-21(10-17)29-13-28-20/h5-10,15H,11-13H2,1-4H3/b8-6+/t15-/m1/s1
• InChIKey: NLYCANQIVZECHZ-PMGBHYCQSA-N
• XLogP: 3.48
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.44
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

The IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 2468667) is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

What is the SMILES notation for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

The canonical SMILES for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C.

What is the InChIKey of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

The InChIKey is NLYCANQIVZECHZ-PMGBHYCQSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14-9-18(16(3)23(14)15(2)11-26-4)19(24)12-27-22(25)8-6-17-5-7-20-21(10-17)29-13-28-20/h5-10,15H,11-13H2,1-4H3/b8-6+/t15-/m1/s1.

What are the key properties of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 399.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 2468667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).