3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid

C11H15F3N2O4 — CID 120529230

IUPAC3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-10(9(19)20)2-3-16(6-10)8(18)4-7(17)15-5-11(12,13)14/h2-6H2,1H3,(H,15,17)(H,19,20)
InChIKeyNRIMKMKMDYNDEW-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds4

About 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529230) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120529230
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O4/c1-10(9(19)20)2-3-16(6-10)8(18)4-7(17)15-5-11(12,13)14/h2-6H2,1H3,(H,15,17)(H,19,20)
InChIKeyNRIMKMKMDYNDEW-UHFFFAOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,3-dimethylbutanoylamino)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257255
3-methyl-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
CID 114070516
1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164784
3-methyl-1-[2-(2,2,2-trifluoroethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122008634
3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 64566531
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451
3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63147172
3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122009998
(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124698086
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 120529230) is 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CC(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NRIMKMKMDYNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-10(9(19)20)2-3-16(6-10)8(18)4-7(17)15-5-11(12,13)14/h2-6H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).