phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

C38H35NO3S — CID 69432363

IUPACphenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1ccccc1
InChIInChI=1S/C38H35NO3S/c40-37(42-35-24-14-5-15-25-35)39-27-36(26-34(39)29-41-28-30-16-6-1-7-17-30)43-38(31-18-8-2-9-19-31,32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-25,34,36H,26-29H2/t34-,36+/m0/s1
InChIKeyLKRGCUMPHZFODT-PUDHBBIYSA-N
MW585.77 g/mol
LogP8.57
Rot. Bonds10

About phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate

phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 69432363) has the molecular formula C38H35NO3S and a molecular weight of 585.77 g/mol. Its IUPAC name is phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID69432363
Molecular FormulaC38H35NO3S
Molecular Weight585.77 g/mol
Exact Mass585.23
IUPAC Namephenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1ccccc1
InChIInChI=1S/C38H35NO3S/c40-37(42-35-24-14-5-15-25-35)39-27-36(26-34(39)29-41-28-30-16-6-1-7-17-30)43-38(31-18-8-2-9-19-31,32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-25,34,36H,26-29H2/t34-,36+/m0/s1
InChIKeyLKRGCUMPHZFODT-PUDHBBIYSA-N
XLogP8.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 87831355
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10627949
prop-2-enyl (2R,4S)-2-(2-amino-2-sulfanylideneethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 86750461
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10675711
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl 2-[[[(2S,3S)-2-(benzylamino)-3-methylpentanoyl]amino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 67754104
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 69432363) is phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is O=C(Oc1ccccc1)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1COCc1ccccc1.
What is the InChIKey of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is LKRGCUMPHZFODT-PUDHBBIYSA-N. The full InChI is InChI=1S/C38H35NO3S/c40-37(42-35-24-14-5-15-25-35)39-27-36(26-34(39)29-41-28-30-16-6-1-7-17-30)43-38(31-18-8-2-9-19-31,32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-25,34,36H,26-29H2/t34-,36+/m0/s1.
What are the key properties of phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate?
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 585.77 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69432363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).