1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate

C25H29F3N2O4 — CID 163270811

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 163270811) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 163270811
• Molecular Formula: C25H29F3N2O4
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.21
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(32)30-15-20(13-21(30)22(31)33-4)29-14-16-5-7-17(8-6-16)18-9-11-19(12-10-18)25(26,27)28/h5-12,20-21,29H,13-15H2,1-4H3/t20-,21-/m0/s1
• InChIKey: YFOXGTDZFSPTKN-SFTDATJTSA-N
• XLogP: 5.01
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate (CID 163270811) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate?

The InChIKey is YFOXGTDZFSPTKN-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-24(2,3)34-23(32)30-15-20(13-21(30)22(31)33-4)29-14-16-5-7-17(8-6-16)18-9-11-19(12-10-18)25(26,27)28/h5-12,20-21,29H,13-15H2,1-4H3/t20-,21-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 478.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163270811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).