1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid

C12H12F3NO4S — CID 43455233

IUPAC1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21(19,20)9-5-3-8(4-6-9)16-7-1-2-10(16)11(17)18/h3-6,10H,1-2,7H2,(H,17,18)
InChIKeyFUZSJCMJUDUTHC-UHFFFAOYSA-N
MW323.29 g/mol
LogP2.03
Rot. Bonds3

About 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid

1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 43455233) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID43455233
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21(19,20)9-5-3-8(4-6-9)16-7-1-2-10(16)11(17)18/h3-6,10H,1-2,7H2,(H,17,18)
InChIKeyFUZSJCMJUDUTHC-UHFFFAOYSA-N
XLogP2.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(trifluoromethylsulfonyl)phenyl]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

(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
CID 82537977
(2R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 120965085
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid (CID 43455233) is 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FUZSJCMJUDUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)21(19,20)9-5-3-8(4-6-9)16-7-1-2-10(16)11(17)18/h3-6,10H,1-2,7H2,(H,17,18).
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid?
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43455233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).