(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C36H34F3NO5S — CID 69429425

IUPAC(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCCOC(=O)COC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C36H34F3NO5S/c1-2-44-34(41)24-45-35(42)40-21-30(19-29(40)23-43-22-25-18-32(38)33(39)20-31(25)37)46-36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-18,20,29-30H,2,19,21-24H2,1H3/t29-,30+/m0/s1
InChIKeyIDTIAJCUIRXZBS-XZWHSSHBSA-N
MW649.73 g/mol
LogP7.49
Rot. Bonds12

About (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 69429425) has the molecular formula C36H34F3NO5S and a molecular weight of 649.73 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID69429425
Molecular FormulaC36H34F3NO5S
Molecular Weight649.73 g/mol
Exact Mass649.21
IUPAC Name(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCCOC(=O)COC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C36H34F3NO5S/c1-2-44-34(41)24-45-35(42)40-21-30(19-29(40)23-43-22-25-18-32(38)33(39)20-31(25)37)46-36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-18,20,29-30H,2,19,21-24H2,1H3/t29-,30+/m0/s1
InChIKeyIDTIAJCUIRXZBS-XZWHSSHBSA-N
XLogP7.49
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 69429425) is (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is CCOC(=O)COC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is IDTIAJCUIRXZBS-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H34F3NO5S/c1-2-44-34(41)24-45-35(42)40-21-30(19-29(40)23-43-22-25-18-32(38)33(39)20-31(25)37)46-36(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-18,20,29-30H,2,19,21-24H2,1H3/t29-,30+/m0/s1.
What are the key properties of (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 649.73 g/mol, XLogP of 7.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69429425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).