tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate

C18H22F3NO4 — CID 155144800

IUPACtert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(F)F)C(OC(=O)c2ccccc2)C1
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-10-13(9-18(19,20)21)14(11-22)25-15(23)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyGEICINPBIIXNQF-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate

tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 155144800) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
PubChem CID155144800
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nametert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)(F)F)C(OC(=O)c2ccccc2)C1
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-10-13(9-18(19,20)21)14(11-22)25-15(23)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyGEICINPBIIXNQF-UHFFFAOYSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate 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 tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate (CID 155144800) is tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(F)(F)F)C(OC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is GEICINPBIIXNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-10-13(9-18(19,20)21)14(11-22)25-15(23)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoyloxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 155144800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).