2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate

C21H27F3N2O5 — CID 140857482

About 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 140857482) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 140857482
• Molecular Formula: C21H27F3N2O5
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.19
• IUPAC Name: 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate
• SMILES: C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](O)[C@@H]1c1cccnc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O5/c1-6-11-31-19(29)26-14(12-9-8-10-25-17(12)21(22,23)24)16(27)13(20(3,4)5)15(26)18(28)30-7-2/h6,8-10,13-16,27H,1,7,11H2,2-5H3/t13-,14+,15+,16+/m1/s1
• InChIKey: WUBAPKQLXZHBDW-UGUYLWEFSA-N
• XLogP: 3.73
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate (CID 140857482) is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](O)[C@@H]1c1cccnc1C(F)(F)F.

What is the InChIKey of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is WUBAPKQLXZHBDW-UGUYLWEFSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c1-6-11-31-19(29)26-14(12-9-8-10-25-17(12)21(22,23)24)16(27)13(20(3,4)5)15(26)18(28)30-7-2/h6,8-10,13-16,27H,1,7,11H2,2-5H3/t13-,14+,15+,16+/m1/s1.

What are the key properties of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate?

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-4-hydroxy-5-[2-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).