2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid

C18H21F3N2O4 — CID 119249849

IUPAC2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)O
InChIInChI=1S/C18H21F3N2O4/c1-17(2,16(26)27)10-22-15(25)12-7-14(24)23(9-12)8-11-4-3-5-13(6-11)18(19,20)21/h3-6,12H,7-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYSGOTDUSUPYSGW-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.28
Rot. Bonds6

About 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid

2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119249849) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119249849
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(CNC(=O)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)O
InChIInChI=1S/C18H21F3N2O4/c1-17(2,16(26)27)10-22-15(25)12-7-14(24)23(9-12)8-11-4-3-5-13(6-11)18(19,20)21/h3-6,12H,7-10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYSGOTDUSUPYSGW-UHFFFAOYSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-(2-amino-2-methylpropyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119627320
N-[(4-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46489423
N-[(3-methylphenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738809
N-[[3-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47041524
N-[2-(N-methylanilino)ethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55740906
N-(furan-3-ylmethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55839182
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120948451
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47040518
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
CID 60556882
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55758677
N-(2-iodophenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738631

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid (CID 119249849) is 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid is CC(C)(CNC(=O)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is YSGOTDUSUPYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-17(2,16(26)27)10-22-15(25)12-7-14(24)23(9-12)8-11-4-3-5-13(6-11)18(19,20)21/h3-6,12H,7-10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 386.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119249849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).