S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate

C19H24F3NO3S — CID 91556553

IUPACS-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)CC(C)C)C1
InChIInChI=1S/C19H24F3NO3S/c1-11(2)4-19(25)23-8-15(27-12(3)24)6-14(23)10-26-9-13-5-17(21)18(22)7-16(13)20/h5,7,11,14-15H,4,6,8-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyGQIDTZTWJRXCNJ-LSDHHAIUSA-N
MW403.47 g/mol
LogP3.92
Rot. Bonds7

About S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate

S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate (PubChem CID 91556553) has the molecular formula C19H24F3NO3S and a molecular weight of 403.47 g/mol. Its IUPAC name is S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate
PubChem CID91556553
Molecular FormulaC19H24F3NO3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC NameS-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)CC(C)C)C1
InChIInChI=1S/C19H24F3NO3S/c1-11(2)4-19(25)23-8-15(27-12(3)24)6-14(23)10-26-9-13-5-17(21)18(22)7-16(13)20/h5,7,11,14-15H,4,6,8-10H2,1-3H3/t14-,15+/m0/s1
InChIKeyGQIDTZTWJRXCNJ-LSDHHAIUSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate (CID 91556553) is S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate is CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)CC(C)C)C1.
What is the InChIKey of S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is GQIDTZTWJRXCNJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H24F3NO3S/c1-11(2)4-19(25)23-8-15(27-12(3)24)6-14(23)10-26-9-13-5-17(21)18(22)7-16(13)20/h5,7,11,14-15H,4,6,8-10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate?
S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 403.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,5S)-1-(3-methylbutanoyl)-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 91556553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).