(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid

C27H28F7NO5 — CID 87674316

About (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid

(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid (PubChem CID 87674316) has the molecular formula C27H28F7NO5 and a molecular weight of 579.51 g/mol. Its IUPAC name is (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid
• PubChem CID: 87674316
• Molecular Formula: C27H28F7NO5
• Molecular Weight: 579.51 g/mol
• Exact Mass: 579.19
• IUPAC Name: (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid
• SMILES: COC(=O)C(C)(C)C[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
• InChI: InChI=1S/C27H28F7NO5/c1-14(16-9-17(26(29,30)31)11-18(10-16)27(32,33)34)40-21-13-35(24(37)38)20(12-25(2,3)23(36)39-4)22(21)15-5-7-19(28)8-6-15/h5-11,14,20-22H,12-13H2,1-4H3,(H,37,38)/t14-,20+,21+,22+/m1/s1
• InChIKey: VTFYOFYOFAJYSM-BNQVVEKUSA-N
• XLogP: 7.04
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid (CID 87674316) is (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid is COC(=O)C(C)(C)C[C@H]1[C@H](c2ccc(F)cc2)[C@@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O.

What is the InChIKey of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid?

The InChIKey is VTFYOFYOFAJYSM-BNQVVEKUSA-N. The full InChI is InChI=1S/C27H28F7NO5/c1-14(16-9-17(26(29,30)31)11-18(10-16)27(32,33)34)40-21-13-35(24(37)38)20(12-25(2,3)23(36)39-4)22(21)15-5-7-19(28)8-6-15/h5-11,14,20-22H,12-13H2,1-4H3,(H,37,38)/t14-,20+,21+,22+/m1/s1.

What are the key properties of (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid?

(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid has a molecular weight of 579.51 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-2-(3-methoxy-2,2-dimethyl-3-oxopropyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87674316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).