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

C15H16F3NO4S — CID 91387363

IUPAC(2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESCC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)O)C1
InChIInChI=1S/C15H16F3NO4S/c1-8(20)24-11-3-10(19(5-11)15(21)22)7-23-6-9-2-13(17)14(18)4-12(9)16/h2,4,10-11H,3,5-7H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyIAQLJXRERYPVSP-WDEREUQCSA-N
MW363.36 g/mol
LogP3.02
Rot. Bonds5

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

(2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 91387363) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID91387363
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name(2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESCC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)O)C1
InChIInChI=1S/C15H16F3NO4S/c1-8(20)24-11-3-10(19(5-11)15(21)22)7-23-6-9-2-13(17)14(18)4-12(9)16/h2,4,10-11H,3,5-7H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyIAQLJXRERYPVSP-WDEREUQCSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.02
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

Benzyl 3-(acetylsulfanyl)pyrrolidine-1-carboxylate
CID 50999231
(2S,4R)-4-mercapto-2-(2,4,5-trifluoro-benzyloxymethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 9969831
propan-2-yl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
CID 10109311
butyl (2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
CID 10156430
2-[(2,4,5-Trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
CID 22671682
3-Methyl-1-[4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-1-yl]butan-1-one
CID 22671761
(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
CID 23519858
(2S)-4-Methylene-2-(2,4,5-trifluoro-benzyloxymethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 69427718
(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
CID 69430622
(2R,4S)-4-acetylsulfanyl-2-(2,4,5-trifluoro-benzyloxymethyl)-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 86584853
(2S,4R)-N-butyl-N-methyl-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxamide
CID 87831188
tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate
CID 87831297

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (CID 91387363) is (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IAQLJXRERYPVSP-WDEREUQCSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-8(20)24-11-3-10(19(5-11)15(21)22)7-23-6-9-2-13(17)14(18)4-12(9)16/h2,4,10-11H,3,5-7H2,1H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 363.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91387363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).