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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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).