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

C33H43F3N2O6 — CID 140857595

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

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 140857595) has the molecular formula C33H43F3N2O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 140857595
• Molecular Formula: C33H43F3N2O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.31
• IUPAC Name: 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate
• SMILES: C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C33H43F3N2O6/c1-10-15-43-30(40)38-25(20-13-12-14-22(16-20)31(3,4)5)27(24(32(6,7)8)26(38)29(39)42-11-2)44-19-21-17-23(33(34,35)36)18-37-28(21)41-9/h10,12-14,16-18,24-27H,1,11,15,19H2,2-9H3/t24-,25+,26+,27+/m1/s1
• InChIKey: ZJNOCIROJJHEDZ-WKAQUBQDSA-N
• XLogP: 7.27
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate (CID 140857595) is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]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-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1c1cccc(C(C)(C)C)c1.

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

The InChIKey is ZJNOCIROJJHEDZ-WKAQUBQDSA-N. The full InChI is InChI=1S/C33H43F3N2O6/c1-10-15-43-30(40)38-25(20-13-12-14-22(16-20)31(3,4)5)27(24(32(6,7)8)26(38)29(39)42-11-2)44-19-21-17-23(33(34,35)36)18-37-28(21)41-9/h10,12-14,16-18,24-27H,1,11,15,19H2,2-9H3/t24-,25+,26+,27+/m1/s1.

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

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 620.71 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).