tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

C25H34N2O6S — CID 87588945

IUPACtert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCCc2cncc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H34N2O6S/c1-19-9-11-23(12-10-19)34(29,30)32-14-6-7-20-15-22(17-26-16-20)31-18-21-8-5-13-27(21)24(28)33-25(2,3)4/h9-12,15-17,21H,5-8,13-14,18H2,1-4H3/t21-/m0/s1
InChIKeySVXVRPREPKGYJK-NRFANRHFSA-N
MW490.62 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 87588945) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID87588945
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Nametert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCCc2cncc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H34N2O6S/c1-19-9-11-23(12-10-19)34(29,30)32-14-6-7-20-15-22(17-26-16-20)31-18-21-8-5-13-27(21)24(28)33-25(2,3)4/h9-12,15-17,21H,5-8,13-14,18H2,1-4H3/t21-/m0/s1
InChIKeySVXVRPREPKGYJK-NRFANRHFSA-N
XLogP4.51
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-((E)-styryl)-pyridine
CID 22872637
3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenethyl-pyridine
CID 44371959
Deflouro-(p-tolylsulfonyloxy)-N-boc-florbetapir
CID 46842948
3-[(1-Methylpyrrolidin-2-yl)methoxy]-5-(2-phenylethyl)pyridine
CID 18458840
4-methylbenzenesulfonate;[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl] N,N-dimethylcarbamate
CID 15945583
2-Hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate
CID 171348430
1,1-Dimethylethyl 4-[({6-[2-fluoro-4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 24994336
benzyl (2S)-2-[(6-fluoro-5-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 53814622
benzyl (2R)-2-[(6-fluoro-5-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 53814623
2-Fluoroethyl 4-[({6-[4-(methylsulfonyl)phenyl]-3-pyridinyl}oxy)methyl]-1-piperidinecarboxylate
CID 59177750
4-[5-(3-Fluoro-4-methanesulfonyl-phenyl)-2,3-dihydro-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67990232
Tert-butyl 4-[5-(2-fluoro-4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990254

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate (CID 87588945) is tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCCc2cncc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is SVXVRPREPKGYJK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-19-9-11-23(12-10-19)34(29,30)32-14-6-7-20-15-22(17-26-16-20)31-18-21-8-5-13-27(21)24(28)33-25(2,3)4/h9-12,15-17,21H,5-8,13-14,18H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 490.62 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[3-(4-methylphenyl)sulfonyloxypropyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87588945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).