methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C24H27F3N2O3 — CID 42498644

IUPACmethyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-16-7-9-17(10-8-16)11-12-22(30)28-19-13-21(23(31)32-2)29(15-19)14-18-5-3-4-6-20(18)24(25,26)27/h3-10,19,21H,11-15H2,1-2H3,(H,28,30)/t19-,21-/m0/s1
InChIKeyHGLRKUWXRARDDT-FPOVZHCZSA-N
MW448.49 g/mol
LogP3.88
Rot. Bonds7

About methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 42498644) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID42498644
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Namemethyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-16-7-9-17(10-8-16)11-12-22(30)28-19-13-21(23(31)32-2)29(15-19)14-18-5-3-4-6-20(18)24(25,26)27/h3-10,19,21H,11-15H2,1-2H3,(H,28,30)/t19-,21-/m0/s1
InChIKeyHGLRKUWXRARDDT-FPOVZHCZSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate
CID 26328082
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl 4-[[2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxylate
CID 115670698
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
CID 42304554
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
N-[1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperidin-4-yl]-3-phenylpropanamide
CID 55738569
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
(2S,4R)-N-methyl-1-(naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 118755358
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 42498644) is methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is HGLRKUWXRARDDT-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-16-7-9-17(10-8-16)11-12-22(30)28-19-13-21(23(31)32-2)29(15-19)14-18-5-3-4-6-20(18)24(25,26)27/h3-10,19,21H,11-15H2,1-2H3,(H,28,30)/t19-,21-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42498644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).