(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid

C20H18F3NO4S — CID 90852164

IUPAC(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C20H18F3NO4S/c21-16-8-18(23)17(22)6-13(16)10-28-11-14-7-15(9-24(14)20(26)27)29-19(25)12-4-2-1-3-5-12/h1-6,8,14-15H,7,9-11H2,(H,26,27)/t14-,15+/m0/s1
InChIKeyYCPOICWIDLXNQY-LSDHHAIUSA-N
MW425.43 g/mol
LogP4.32
Rot. Bonds6

About (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 90852164) has the molecular formula C20H18F3NO4S and a molecular weight of 425.43 g/mol. Its IUPAC name is (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID90852164
Molecular FormulaC20H18F3NO4S
Molecular Weight425.43 g/mol
Exact Mass425.09
IUPAC Name(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C20H18F3NO4S/c21-16-8-18(23)17(22)6-13(16)10-28-11-14-7-15(9-24(14)20(26)27)29-19(25)12-4-2-1-3-5-12/h1-6,8,14-15H,7,9-11H2,(H,26,27)/t14-,15+/m0/s1
InChIKeyYCPOICWIDLXNQY-LSDHHAIUSA-N
XLogP4.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-(2,3,4,5,6-pentafluorobenzoyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 134872254
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 51914252
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid
CID 22811882
(1R,2R,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidin-1-ium-1-carboxylic acid
CID 57205565
benzoyl (2R,4R)-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290391
(2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
CID 91387363
Benzoyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 140523283
(2S,4R)-4-(tribenzyl-lambda4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
CID 141046896
tert-butyl (3R,4R)-3-benzoylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 171536954
benzyl (2R)-2-(benzoyloxymethyl)pyrrolidine-1-carboxylate
CID 132490142
benzyl (2R)-2-[(1S)-1-benzoyloxyhexyl]pyrrolidine-1-carboxylate
CID 132490143

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (CID 90852164) is (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)O)C1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YCPOICWIDLXNQY-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H18F3NO4S/c21-16-8-18(23)17(22)6-13(16)10-28-11-14-7-15(9-24(14)20(26)27)29-19(25)12-4-2-1-3-5-12/h1-6,8,14-15H,7,9-11H2,(H,26,27)/t14-,15+/m0/s1.
What are the key properties of (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 425.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzoylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90852164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).