tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate

C30H35NO2S — CID 164875537

IUPACtert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO2S/c1-29(2,3)33-28(32)31-22-13-20-27(31)21-23-34-30(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,27H,13,20-23H2,1-3H3
InChIKeyGRPXBPORNHREPM-UHFFFAOYSA-N
MW473.68 g/mol
LogP7.50
Rot. Bonds7

About tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate (PubChem CID 164875537) has the molecular formula C30H35NO2S and a molecular weight of 473.68 g/mol. Its IUPAC name is tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
PubChem CID164875537
Molecular FormulaC30H35NO2S
Molecular Weight473.68 g/mol
Exact Mass473.24
IUPAC Nametert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO2S/c1-29(2,3)33-28(32)31-22-13-20-27(31)21-23-34-30(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,27H,13,20-23H2,1-3H3
InChIKeyGRPXBPORNHREPM-UHFFFAOYSA-N
XLogP7.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate
CID 12966830
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate (CID 164875537) is tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate?
The InChIKey is GRPXBPORNHREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2S/c1-29(2,3)33-28(32)31-22-13-20-27(31)21-23-34-30(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,27H,13,20-23H2,1-3H3.
What are the key properties of tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate has a molecular weight of 473.68 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164875537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).