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

C25H28F3NO4 — CID 163225150

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C25H28F3NO4/c1-24(2,3)33-23(31)29-15-19(13-17-9-11-20(12-10-17)25(26,27)28)14-21(29)22(30)32-16-18-7-5-4-6-8-18/h4-12,19,21H,13-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyOWJDBDCOTBTULT-CTNGQTDRSA-N
MW463.50 g/mol
LogP5.62
Rot. Bonds5

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

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 163225150) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID163225150
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C25H28F3NO4/c1-24(2,3)33-23(31)29-15-19(13-17-9-11-20(12-10-17)25(26,27)28)14-21(29)22(30)32-16-18-7-5-4-6-8-18/h4-12,19,21H,13-16H2,1-3H3/t19-,21+/m1/s1
InChIKeyOWJDBDCOTBTULT-CTNGQTDRSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate (CID 163225150) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is OWJDBDCOTBTULT-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-24(2,3)33-23(31)29-15-19(13-17-9-11-20(12-10-17)25(26,27)28)14-21(29)22(30)32-16-18-7-5-4-6-8-18/h4-12,19,21H,13-16H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 463.50 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163225150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).