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

C21H30N2O3 — CID 8698501

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

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8698501) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• PubChem CID: 8698501
• Molecular Formula: C21H30N2O3
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.23
• IUPAC Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• SMILES: Cc1cc(/C=C/C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c(C)n1C1CC1
• InChI: InChI=1S/C21H30N2O3/c1-14-9-15(2)12-22(11-14)20(24)13-26-21(25)8-5-18-10-16(3)23(17(18)4)19-6-7-19/h5,8,10,14-15,19H,6-7,9,11-13H2,1-4H3/b8-5+/t14-,15-/m1/s1
• InChIKey: LJHHNKOPAXGCOA-VZLFFANISA-N
• XLogP: 3.50
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8698501) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

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

The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c(C)n1C1CC1.

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

The InChIKey is LJHHNKOPAXGCOA-VZLFFANISA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14-9-15(2)12-22(11-14)20(24)13-26-21(25)8-5-18-10-16(3)23(17(18)4)19-6-7-19/h5,8,10,14-15,19H,6-7,9,11-13H2,1-4H3/b8-5+/t14-,15-/m1/s1.

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

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 358.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8698501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).