[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate

C25H27NO3S — CID 175850042

IUPAC[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
SMILESC[C@H]1C[C@H](OS(C)(=O)=O)CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO3S/c1-20-18-24(29-30(2,27)28)19-26(20)25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,18-19H2,1-2H3/t20-,24-/m0/s1
InChIKeyFFRBYSTWYDNYRU-RDPSFJRHSA-N
MW421.56 g/mol
LogP4.42
Rot. Bonds6

About [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate

[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate (PubChem CID 175850042) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
PubChem CID175850042
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
SMILESC[C@H]1C[C@H](OS(C)(=O)=O)CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO3S/c1-20-18-24(29-30(2,27)28)19-26(20)25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,18-19H2,1-2H3/t20-,24-/m0/s1
InChIKeyFFRBYSTWYDNYRU-RDPSFJRHSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
CID 126655421
2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 22393521
[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 87252176
[4-(trityloxymethyl)cyclohexyl] methanesulfonate
CID 86613011
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
2,6-dimethyl-4-methylsulfonyloxypiperidine-1-carboxylic acid
CID 139535535
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
CID 141308119
(2S,4S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylic acid
CID 15927496
(2S)-1-tritylpyrrolidine-2,4-dicarboxylic acid
CID 69364853
2-[methoxy(diphenyl)methyl]-1-tritylaziridine
CID 5249582

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate (CID 175850042) is [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate is C[C@H]1C[C@H](OS(C)(=O)=O)CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate?
The InChIKey is FFRBYSTWYDNYRU-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-20-18-24(29-30(2,27)28)19-26(20)25(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24H,18-19H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate?
[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate has a molecular weight of 421.56 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 175850042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).