(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C29H35F3N2O6 — CID 140857457

About (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857457) has the molecular formula C29H35F3N2O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857457
• Molecular Formula: C29H35F3N2O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1ccccc1
• InChI: InChI=1S/C29H35F3N2O6/c1-28(2,3)21-23(27(36)37)34(26(35)20-12-8-9-13-39-20)22(17-10-6-5-7-11-17)24(21)40-16-18-14-19(29(30,31)32)15-33-25(18)38-4/h5-7,10-11,14-15,20-24H,8-9,12-13,16H2,1-4H3,(H,36,37)/t20-,21-,22+,23+,24+/m1/s1
• InChIKey: RXYZPHSBEANZSC-DJCPXJLLSA-N
• XLogP: 5.26
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857457) is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is RXYZPHSBEANZSC-DJCPXJLLSA-N. The full InChI is InChI=1S/C29H35F3N2O6/c1-28(2,3)21-23(27(36)37)34(26(35)20-12-8-9-13-39-20)22(17-10-6-5-7-11-17)24(21)40-16-18-14-19(29(30,31)32)15-33-25(18)38-4/h5-7,10-11,14-15,20-24H,8-9,12-13,16H2,1-4H3,(H,36,37)/t20-,21-,22+,23+,24+/m1/s1.

What are the key properties of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 564.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-[(2R)-oxane-2-carbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).