[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C21H25NO5 — CID 7420325

About [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 7420325) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
• PubChem CID: 7420325
• Molecular Formula: C21H25NO5
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.17
• IUPAC Name: [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)o1
• InChI: InChI=1S/C21H25NO5/c1-14-11-19(16(3)22(14)12-18-5-4-10-25-18)20(23)13-26-21(24)9-8-17-7-6-15(2)27-17/h6-9,11,18H,4-5,10,12-13H2,1-3H3/b9-8+/t18-/m0/s1
• InChIKey: XTVZOGAWQBEFQX-BLGFXRMMSA-N
• XLogP: 3.62
• TPSA: 70.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?

The IUPAC name of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 7420325) is [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?

The canonical SMILES for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)o1.

What is the InChIKey of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?

The InChIKey is XTVZOGAWQBEFQX-BLGFXRMMSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14-11-19(16(3)22(14)12-18-5-4-10-25-18)20(23)13-26-21(24)9-8-17-7-6-15(2)27-17/h6-9,11,18H,4-5,10,12-13H2,1-3H3/b9-8+/t18-/m0/s1.

What are the key properties of [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?

[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 371.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7420325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).