1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O3 — CID 63708699

IUPAC1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCNCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-2-4-15-6-8(17)16-5-3-10(7-16,9(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,18,19)
InChIKeyXMLXRTBFRKCTDK-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds5

About 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708699) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708699
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCNCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-2-4-15-6-8(17)16-5-3-10(7-16,9(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,18,19)
InChIKeyXMLXRTBFRKCTDK-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(3S)-3-(methylamino)-4-oxo-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butanoic acid
CID 167327463
Tfa-Aib-N(Me)Val-Asp-pyrrolidide
CID 169597622
Tfa-Aib-DL-N(Me)Val-Asp-pyrrolidide
CID 169597623
(5S)-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170757471
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
1-(2-Amino-2-methylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226702
1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226872

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708699) is 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCNCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XMLXRTBFRKCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-2-4-15-6-8(17)16-5-3-10(7-16,9(18)19)11(12,13)14/h15H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).