(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C27H33F3N2O6 — CID 140857617

About (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 140857617) has the molecular formula C27H33F3N2O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
• PubChem CID: 140857617
• Molecular Formula: C27H33F3N2O6
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.23
• IUPAC Name: (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-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)OC(C)C)[C@H]1c1ccccc1
• InChI: InChI=1S/C27H33F3N2O6/c1-15(2)38-25(35)32-20(16-10-8-7-9-11-16)22(19(26(3,4)5)21(32)24(33)34)37-14-17-12-18(27(28,29)30)13-31-23(17)36-6/h7-13,15,19-22H,14H2,1-6H3,(H,33,34)/t19-,20+,21+,22+/m1/s1
• InChIKey: MGGIHMBPADVHLK-MLNNCEHLSA-N
• XLogP: 5.71
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.71
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]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 140857617) is (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-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)OC(C)C)[C@H]1c1ccccc1.

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

The InChIKey is MGGIHMBPADVHLK-MLNNCEHLSA-N. The full InChI is InChI=1S/C27H33F3N2O6/c1-15(2)38-25(35)32-20(16-10-8-7-9-11-16)22(19(26(3,4)5)21(32)24(33)34)37-14-17-12-18(27(28,29)30)13-31-23(17)36-6/h7-13,15,19-22H,14H2,1-6H3,(H,33,34)/t19-,20+,21+,22+/m1/s1.

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

(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 538.56 g/mol, XLogP of 5.71, 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]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).