methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate

C21H21F3N2O3 — CID 118756224

IUPACmethyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1
InChIInChI=1S/C21H21F3N2O3/c1-29-20(28)18-11-17(13-26(18)12-14-5-3-2-4-6-14)25-19(27)15-7-9-16(10-8-15)21(22,23)24/h2-10,17-18H,11-13H2,1H3,(H,25,27)/t17-,18+/m1/s1
InChIKeyGQXLSMAOBSWYBU-MSOLQXFVSA-N
MW406.40 g/mol
LogP3.25
Rot. Bonds5

About methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 118756224) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID118756224
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Namemethyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1
InChIInChI=1S/C21H21F3N2O3/c1-29-20(28)18-11-17(13-26(18)12-14-5-3-2-4-6-14)25-19(27)15-7-9-16(10-8-15)21(22,23)24/h2-10,17-18H,11-13H2,1H3,(H,25,27)/t17-,18+/m1/s1
InChIKeyGQXLSMAOBSWYBU-MSOLQXFVSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 26348561
methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 45169679
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26330538

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate (CID 118756224) is methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is GQXLSMAOBSWYBU-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-20(28)18-11-17(13-26(18)12-14-5-3-2-4-6-14)25-19(27)15-7-9-16(10-8-15)21(22,23)24/h2-10,17-18H,11-13H2,1H3,(H,25,27)/t17-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118756224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).