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

C32H28F3NO3S — CID 69430622

IUPAC(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C32H28F3NO3S/c33-28-18-30(35)29(34)16-22(28)20-39-21-26-17-27(19-36(26)31(37)38)40-32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27H,17,19-21H2,(H,37,38)/t26-,27+/m0/s1
InChIKeyBMPLBPFNCVVXSX-RRPNLBNLSA-N
MW563.64 g/mol
LogP7.47
Rot. Bonds9

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

(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid (PubChem CID 69430622) has the molecular formula C32H28F3NO3S and a molecular weight of 563.64 g/mol. Its IUPAC name is (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
PubChem CID69430622
Molecular FormulaC32H28F3NO3S
Molecular Weight563.64 g/mol
Exact Mass563.17
IUPAC Name(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C32H28F3NO3S/c33-28-18-30(35)29(34)16-22(28)20-39-21-26-17-27(19-36(26)31(37)38)40-32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27H,17,19-21H2,(H,37,38)/t26-,27+/m0/s1
InChIKeyBMPLBPFNCVVXSX-RRPNLBNLSA-N
XLogP7.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid (CID 69430622) is (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is BMPLBPFNCVVXSX-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H28F3NO3S/c33-28-18-30(35)29(34)16-22(28)20-39-21-26-17-27(19-36(26)31(37)38)40-32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,26-27H,17,19-21H2,(H,37,38)/t26-,27+/m0/s1.
What are the key properties of (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 563.64 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).