2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid

C34H30F3NO5S — CID 69433230

IUPAC2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C34H30F3NO5S/c35-29-18-31(37)30(36)16-23(29)20-42-21-27-17-28(19-38(27)33(41)43-22-32(39)40)44-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-16,18,27-28H,17,19-22H2,(H,39,40)/t27-,28+/m0/s1
InChIKeyUPMHQRIJQFEAJD-WUFINQPMSA-N
MW621.68 g/mol
LogP7.01
Rot. Bonds11

About 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid

2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid (PubChem CID 69433230) has the molecular formula C34H30F3NO5S and a molecular weight of 621.68 g/mol. Its IUPAC name is 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid
PubChem CID69433230
Molecular FormulaC34H30F3NO5S
Molecular Weight621.68 g/mol
Exact Mass621.18
IUPAC Name2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C34H30F3NO5S/c35-29-18-31(37)30(36)16-23(29)20-42-21-27-17-28(19-38(27)33(41)43-22-32(39)40)44-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-16,18,27-28H,17,19-22H2,(H,39,40)/t27-,28+/m0/s1
InChIKeyUPMHQRIJQFEAJD-WUFINQPMSA-N
XLogP7.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid?
The IUPAC name of 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid (CID 69433230) is 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid is O=C(O)COC(=O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid?
The InChIKey is UPMHQRIJQFEAJD-WUFINQPMSA-N. The full InChI is InChI=1S/C34H30F3NO5S/c35-29-18-31(37)30(36)16-23(29)20-42-21-27-17-28(19-38(27)33(41)43-22-32(39)40)44-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-16,18,27-28H,17,19-22H2,(H,39,40)/t27-,28+/m0/s1.
What are the key properties of 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid?
2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid has a molecular weight of 621.68 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid is sourced from PubChem (CID 69433230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).