(2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

C9H12F3NO3S — CID 13192712

IUPAC(2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@H](CS)C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)13-3-1-2-6(13)8(15)16/h5-6,17H,1-4H2,(H,15,16)/t5-,6-/m0/s1
InChIKeyPPHPDJQYQOXIEP-WDSKDSINSA-N
MW271.26 g/mol
LogP1.17
Rot. Bonds3

About (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13192712) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13192712
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name(2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@H](CS)C(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)13-3-1-2-6(13)8(15)16/h5-6,17H,1-4H2,(H,15,16)/t5-,6-/m0/s1
InChIKeyPPHPDJQYQOXIEP-WDSKDSINSA-N
XLogP1.17
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 13192712) is (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@H](CS)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PPHPDJQYQOXIEP-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)13-3-1-2-6(13)8(15)16/h5-6,17H,1-4H2,(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13192712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).