(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid

C13H12F3NO3S — CID 78920221

IUPAC(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)21-10-6-2-1-4-8(10)11(18)17-7-3-5-9(17)12(19)20/h1-2,4,6,9H,3,5,7H2,(H,19,20)/t9-/m1/s1
InChIKeyPWFAFSLUNPOZPX-SECBINFHSA-N
MW319.30 g/mol
LogP2.99
Rot. Bonds3

About (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 78920221) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID78920221
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Name(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c14-13(15,16)21-10-6-2-1-4-8(10)11(18)17-7-3-5-9(17)12(19)20/h1-2,4,6,9H,3,5,7H2,(H,19,20)/t9-/m1/s1
InChIKeyPWFAFSLUNPOZPX-SECBINFHSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(3-bromo-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 107948932
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 82179126
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
2-(2-carbamoylpyrrolidine-1-carbonyl)benzoic acid
CID 43396532

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 78920221) is (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PWFAFSLUNPOZPX-SECBINFHSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c14-13(15,16)21-10-6-2-1-4-8(10)11(18)17-7-3-5-9(17)12(19)20/h1-2,4,6,9H,3,5,7H2,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78920221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).