tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate

C19H24F3NO4S — CID 86584853

IUPACtert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@H](COCc2cc(F)c(F)cc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24F3NO4S/c1-11(24)28-14-6-13(23(8-14)18(25)27-19(2,3)4)10-26-9-12-5-16(21)17(22)7-15(12)20/h5,7,13-14H,6,8-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyWSZYNCJKZYOYBG-KGLIPLIRSA-N
MW419.47 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 86584853) has the molecular formula C19H24F3NO4S and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
PubChem CID86584853
Molecular FormulaC19H24F3NO4S
Molecular Weight419.47 g/mol
Exact Mass419.14
IUPAC Nametert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@H](COCc2cc(F)c(F)cc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24F3NO4S/c1-11(24)28-14-6-13(23(8-14)18(25)27-19(2,3)4)10-26-9-12-5-16(21)17(22)7-15(12)20/h5,7,13-14H,6,8-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyWSZYNCJKZYOYBG-KGLIPLIRSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate (CID 86584853) is tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@H](COCc2cc(F)c(F)cc2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WSZYNCJKZYOYBG-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H24F3NO4S/c1-11(24)28-14-6-13(23(8-14)18(25)27-19(2,3)4)10-26-9-12-5-16(21)17(22)7-15(12)20/h5,7,13-14H,6,8-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-acetylsulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86584853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).