2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate

C29H37F3N2O6 — CID 140857910

About 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 140857910) has the molecular formula C29H37F3N2O6 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 140857910
• Molecular Formula: C29H37F3N2O6
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H](c2ccccc2)N1C(=O)OC(C)C
• InChI: InChI=1S/C29H37F3N2O6/c1-8-38-26(35)23-21(28(4,5)6)24(39-16-19-14-20(29(30,31)32)15-33-25(19)37-7)22(18-12-10-9-11-13-18)34(23)27(36)40-17(2)3/h9-15,17,21-24H,8,16H2,1-7H3/t21-,22+,23+,24+/m1/s1
• InChIKey: JAEUTSBGBGCHHV-SBFWRKJZSA-N
• XLogP: 6.19
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate (CID 140857910) is 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](OCc2cc(C(F)(F)F)cnc2OC)[C@H](c2ccccc2)N1C(=O)OC(C)C.

What is the InChIKey of 2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate?

The InChIKey is JAEUTSBGBGCHHV-SBFWRKJZSA-N. The full InChI is InChI=1S/C29H37F3N2O6/c1-8-38-26(35)23-21(28(4,5)6)24(39-16-19-14-20(29(30,31)32)15-33-25(19)37-7)22(18-12-10-9-11-13-18)34(23)27(36)40-17(2)3/h9-15,17,21-24H,8,16H2,1-7H3/t21-,22+,23+,24+/m1/s1.

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

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 566.62 g/mol, XLogP of 6.19, 8 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-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).