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

C19H21F3N2O4 — CID 119202992

IUPAC2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C1CC1
InChIInChI=1S/C19H21F3N2O4/c1-11(18(27)28)24(15-5-6-15)17(26)13-8-16(25)23(10-13)9-12-3-2-4-14(7-12)19(20,21)22/h2-4,7,11,13,15H,5-6,8-10H2,1H3,(H,27,28)
InChIKeyACQQTPSUJQXAMR-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.52
Rot. Bonds6

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

2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119202992) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119202992
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C1CC1
InChIInChI=1S/C19H21F3N2O4/c1-11(18(27)28)24(15-5-6-15)17(26)13-8-16(25)23(10-13)9-12-3-2-4-14(7-12)19(20,21)22/h2-4,7,11,13,15H,5-6,8-10H2,1H3,(H,27,28)
InChIKeyACQQTPSUJQXAMR-UHFFFAOYSA-N
XLogP2.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminopropan-2-yl)-N-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119582564
N-methyl-5-oxo-N-piperidin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119442259
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 112830835
N-(2,3-dimethylphenyl)-N-methyl-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55918108
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
2,2-dimethyl-3-[[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119249849
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47039377
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
5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolidine-3-carboxamide
CID 60556882
N-[2-(dimethylamino)-1-phenylethyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 78881689
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid (CID 119202992) is 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is ACQQTPSUJQXAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-11(18(27)28)24(15-5-6-15)17(26)13-8-16(25)23(10-13)9-12-3-2-4-14(7-12)19(20,21)22/h2-4,7,11,13,15H,5-6,8-10H2,1H3,(H,27,28).
What are the key properties of 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 398.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119202992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).