1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H15F3N2O3 — CID 63709063

IUPAC1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(N)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O3/c1-2-6(14)7(16)15-4-3-9(5-15,8(17)18)10(11,12)13/h6H,2-5,14H2,1H3,(H,17,18)
InChIKeyOXXSUNRZPMMQEW-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.59
Rot. Bonds3

About 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709063) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709063
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(N)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O3/c1-2-6(14)7(16)15-4-3-9(5-15,8(17)18)10(11,12)13/h6H,2-5,14H2,1H3,(H,17,18)
InChIKeyOXXSUNRZPMMQEW-UHFFFAOYSA-N
XLogP0.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid
CID 69907888
(3S)-3-amino-4-oxo-4-pyrrolidin-1-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69908140
2-Amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one;2,2,2-trifluoroacetic acid
CID 77741274
(2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 122513387
(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
CID 134305228
(2S,3S)-2-methyl-1-[2-(1,1,1-trifluoropropan-2-ylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 134305229
4-[(2,4-Diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 146381718
(3S)-3-amino-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327440
(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327463
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 55150448
1-[3-(Methylamino)propanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226699
1-(3-Aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226700

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709063) is 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(N)C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OXXSUNRZPMMQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-2-6(14)7(16)15-4-3-9(5-15,8(17)18)10(11,12)13/h6H,2-5,14H2,1H3,(H,17,18).
What are the key properties of 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).