1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid

C10H12F3NO3 — CID 123249043

IUPAC1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=CC(=O)N1CCCC1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-6(10(11,12)13)5-8(15)14-4-2-3-7(14)9(16)17/h5,7H,2-4H2,1H3,(H,16,17)
InChIKeyLRUSBMKEKMXSCO-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.57
Rot. Bonds2

About 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid

1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid (PubChem CID 123249043) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
PubChem CID123249043
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=CC(=O)N1CCCC1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-6(10(11,12)13)5-8(15)14-4-2-3-7(14)9(16)17/h5,7H,2-4H2,1H3,(H,16,17)
InChIKeyLRUSBMKEKMXSCO-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 123554694
1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 87975279
1-(4,4,4-trifluoro-3-phenylbut-2-enoyl)piperidine-2-carboxylic acid
CID 126777019
(2S)-1-[(E)-4-carboxy-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylic acid
CID 137349216
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
(2R)-1-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 63001568
(2R)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149110
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 82042127
(2R)-1-(2,3-dimethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922537

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid (CID 123249043) is 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid is CC(=CC(=O)N1CCCC1C(=O)O)C(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LRUSBMKEKMXSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-6(10(11,12)13)5-8(15)14-4-2-3-7(14)9(16)17/h5,7H,2-4H2,1H3,(H,16,17).
What are the key properties of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid?
1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123249043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).