ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate

C28H37F3N2O5 — CID 140857602

About ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate (PubChem CID 140857602) has the molecular formula C28H37F3N2O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
• PubChem CID: 140857602
• Molecular Formula: C28H37F3N2O5
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.27
• IUPAC Name: ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@H]1N[C@@H](c2ccccc2C(C)C)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1C(C)(C)OC
• InChI: InChI=1S/C28H37F3N2O5/c1-8-37-26(34)23-21(27(4,5)36-7)24(22(33-23)20-12-10-9-11-19(20)16(2)3)38-15-17-13-18(28(29,30)31)14-32-25(17)35-6/h9-14,16,21-24,33H,8,15H2,1-7H3/t21-,22+,23+,24+/m1/s1
• InChIKey: CCMBIKNFBJVSMF-SBFWRKJZSA-N
• XLogP: 5.43
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate (CID 140857602) is ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2C(C)C)[C@@H](OCc2cc(C(F)(F)F)cnc2OC)[C@@H]1C(C)(C)OC.

What is the InChIKey of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

The InChIKey is CCMBIKNFBJVSMF-SBFWRKJZSA-N. The full InChI is InChI=1S/C28H37F3N2O5/c1-8-37-26(34)23-21(27(4,5)36-7)24(22(33-23)20-12-10-9-11-19(20)16(2)3)38-15-17-13-18(28(29,30)31)14-32-25(17)35-6/h9-14,16,21-24,33H,8,15H2,1-7H3/t21-,22+,23+,24+/m1/s1.

What are the key properties of ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate?

ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R,4S,5S)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 140857602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).