(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

C17H18F3NO5S — CID 22817491

IUPAC(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H18F3NO5S/c1-10(22)27-7-6-14(23)21-9-16(26,8-13(21)15(24)25)11-2-4-12(5-3-11)17(18,19)20/h2-5,13,26H,6-9H2,1H3,(H,24,25)/t13-,16?/m0/s1
InChIKeyURXBLUMUBCDMFQ-KNVGNIICSA-N
MW405.39 g/mol
LogP2.25
Rot. Bonds5

About (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 22817491) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID22817491
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H18F3NO5S/c1-10(22)27-7-6-14(23)21-9-16(26,8-13(21)15(24)25)11-2-4-12(5-3-11)17(18,19)20/h2-5,13,26H,6-9H2,1H3,(H,24,25)/t13-,16?/m0/s1
InChIKeyURXBLUMUBCDMFQ-KNVGNIICSA-N
XLogP2.25
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 99996074
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 88746758
methyl 4-[2-(difluoromethoxymethyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694702
3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 127263565
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890003
(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 166317397
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 67909577

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 22817491) is (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is CC(=O)SCCC(=O)N1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is URXBLUMUBCDMFQ-KNVGNIICSA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-10(22)27-7-6-14(23)21-9-16(26,8-13(21)15(24)25)11-2-4-12(5-3-11)17(18,19)20/h2-5,13,26H,6-9H2,1H3,(H,24,25)/t13-,16?/m0/s1.
What are the key properties of (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
(2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetylsulfanylpropanoyl)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22817491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).