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

C11H15F3N2O3 — CID 79278023

IUPAC1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-4-15-6-8(17)16-5-3-10(7-16,9(18)19)11(12,13)14/h2,15H,1,3-7H2,(H,18,19)
InChIKeyXNWSLTKFCJCROX-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.63
Rot. Bonds5

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

1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 79278023) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID79278023
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-4-15-6-8(17)16-5-3-10(7-16,9(18)19)11(12,13)14/h2,15H,1,3-7H2,(H,18,19)
InChIKeyXNWSLTKFCJCROX-UHFFFAOYSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 55150448
1-(Prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226874
1-[2-(Ethylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226875
1-[2-Oxo-2-(propylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227082
1-[1-(Methylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227257
1-[2-Oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227258
1-[2-(Cyclopropylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227259
3-Methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63148773
1-[2-(Butan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708392
1-[2-(Propylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708699
1-[2-(Ethylamino)-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708736
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 79278023) is 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCNCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XNWSLTKFCJCROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-4-15-6-8(17)16-5-3-10(7-16,9(18)19)11(12,13)14/h2,15H,1,3-7H2,(H,18,19).
What are the key properties of 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(prop-2-enylamino)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79278023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).