tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C18H24F3NO3 — CID 156694587

IUPACtert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-10-13(9-15(22)11-24-4)12-5-7-14(8-6-12)18(19,20)21/h5-8,13,15H,9-11H2,1-4H3/t13?,15-/m0/s1
InChIKeyKTIAAZQROGHKLH-WUJWULDRSA-N
MW359.39 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 156694587) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID156694587
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-10-13(9-15(22)11-24-4)12-5-7-14(8-6-12)18(19,20)21/h5-8,13,15H,9-11H2,1-4H3/t13?,15-/m0/s1
InChIKeyKTIAAZQROGHKLH-WUJWULDRSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]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 (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 156694587) is tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is COC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is KTIAAZQROGHKLH-WUJWULDRSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-10-13(9-15(22)11-24-4)12-5-7-14(8-6-12)18(19,20)21/h5-8,13,15H,9-11H2,1-4H3/t13?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).