3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

C25H38F3N3O8 — CID 70111531

About 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid

3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 70111531) has the molecular formula C25H38F3N3O8 and a molecular weight of 565.59 g/mol. Its IUPAC name is 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 70111531
• Molecular Formula: C25H38F3N3O8
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.26
• IUPAC Name: 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(=O)OCOC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H37N3O6.C2HF3O2/c1-23(2,3)22(30)32-16-31-20(28)10-13-25-21(29)18-5-4-14-26(15-18)19(27)7-6-17-8-11-24-12-9-17;3-2(4,5)1(6)7/h6-7,17-18,24H,4-5,8-16H2,1-3H3,(H,25,29);(H,6,7)/b7-6+;/t18-;/m1./s1
• InChIKey: AORNMADPOORFOW-LLQMGVFOSA-N
• XLogP: 2.01
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid (CID 70111531) is 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)OCOC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is AORNMADPOORFOW-LLQMGVFOSA-N. The full InChI is InChI=1S/C23H37N3O6.C2HF3O2/c1-23(2,3)22(30)32-16-31-20(28)10-13-25-21(29)18-5-4-14-26(15-18)19(27)7-6-17-8-11-24-12-9-17;3-2(4,5)1(6)7/h6-7,17-18,24H,4-5,8-16H2,1-3H3,(H,25,29);(H,6,7)/b7-6+;/t18-;/m1./s1.

What are the key properties of 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid?

3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 565.59 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-[(E)-3-piperidin-4-ylprop-2-enoyl]piperidine-3-carbonyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70111531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).