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

C17H20F3NO4 — CID 164666076

IUPAC1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(23)21-10-4-5-13(21)14(22)24-12-8-6-11(7-9-12)17(18,19)20/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyZPNVQNNTSQMPSH-ZDUSSCGKSA-N
MW359.34 g/mol
LogP4.01
Rot. Bonds2

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

1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 164666076) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID164666076
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(23)21-10-4-5-13(21)14(22)24-12-8-6-11(7-9-12)17(18,19)20/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyZPNVQNNTSQMPSH-ZDUSSCGKSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 164666076) is 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZPNVQNNTSQMPSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(23)21-10-4-5-13(21)14(22)24-12-8-6-11(7-9-12)17(18,19)20/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 359.34 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[4-(trifluoromethyl)phenyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 164666076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).