2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate

C18H20F3NO4 — CID 11143199

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)=C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20F3NO4/c1-17(2,3)26-16(24)22-10-13(18(19,20)21)9-14(22)15(23)25-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1
InChIKeyGMEUPKKQJBAJIJ-AWEZNQCLSA-N
MW371.36 g/mol
LogP3.84
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 11143199) has the molecular formula C18H20F3NO4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID11143199
Molecular FormulaC18H20F3NO4
Molecular Weight371.36 g/mol
Exact Mass371.13
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)(F)F)=C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20F3NO4/c1-17(2,3)26-16(24)22-10-13(18(19,20)21)9-14(22)15(23)25-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1
InChIKeyGMEUPKKQJBAJIJ-AWEZNQCLSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate (CID 11143199) is 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(C(F)(F)F)=C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is GMEUPKKQJBAJIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20F3NO4/c1-17(2,3)26-16(24)22-10-13(18(19,20)21)9-14(22)15(23)25-11-12-7-5-4-6-8-12/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 371.36 g/mol, XLogP of 3.84, 3 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)-4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 11143199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).