1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C10H12F3NO3 — CID 55226693

IUPAC1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H12F3NO3/c1-2-3-7(15)14-5-4-9(6-14,8(16)17)10(11,12)13/h2H,1,3-6H2,(H,16,17)
InChIKeyJHPZXYGFKWTZOI-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.43
Rot. Bonds3

About 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226693) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226693
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C10H12F3NO3/c1-2-3-7(15)14-5-4-9(6-14,8(16)17)10(11,12)13/h2H,1,3-6H2,(H,16,17)
InChIKeyJHPZXYGFKWTZOI-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226693) is 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JHPZXYGFKWTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-2-3-7(15)14-5-4-9(6-14,8(16)17)10(11,12)13/h2H,1,3-6H2,(H,16,17).
What are the key properties of 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).