ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C15H18F3NO2 — CID 73349672

IUPACethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)CC1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13?/m1/s1
InChIKeySJIVVBIUXVKZDK-PZORYLMUSA-N
MW301.31 g/mol
LogP2.86
Rot. Bonds4

About ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 73349672) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID73349672
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nameethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)CC1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13?/m1/s1
InChIKeySJIVVBIUXVKZDK-PZORYLMUSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-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 ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 73349672) is ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC1C(F)(F)F.
What is the InChIKey of ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is SJIVVBIUXVKZDK-PZORYLMUSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-2-21-14(20)12-9-19(10-13(12)15(16,17)18)8-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13?/m1/s1.
What are the key properties of ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 73349672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).