tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate

C20H27NO7S — CID 87862480

IUPACtert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(=O)OC(COS(=O)(=O)c1ccc(C)cc1)C1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO7S/c1-14-8-10-16(11-9-14)29(24,25)26-13-18(27-15(2)22)17-7-6-12-21(17)19(23)28-20(3,4)5/h6-11,17-18H,12-13H2,1-5H3
InChIKeyCQQOUPRDWUAJIV-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 87862480) has the molecular formula C20H27NO7S and a molecular weight of 425.50 g/mol. Its IUPAC name is tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID87862480
Molecular FormulaC20H27NO7S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Nametert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(=O)OC(COS(=O)(=O)c1ccc(C)cc1)C1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO7S/c1-14-8-10-16(11-9-14)29(24,25)26-13-18(27-15(2)22)17-7-6-12-21(17)19(23)28-20(3,4)5/h6-11,17-18H,12-13H2,1-5H3
InChIKeyCQQOUPRDWUAJIV-UHFFFAOYSA-N
XLogP2.81
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate (CID 87862480) is tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate is CC(=O)OC(COS(=O)(=O)c1ccc(C)cc1)C1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is CQQOUPRDWUAJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7S/c1-14-8-10-16(11-9-14)29(24,25)26-13-18(27-15(2)22)17-7-6-12-21(17)19(23)28-20(3,4)5/h6-11,17-18H,12-13H2,1-5H3.
What are the key properties of tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 87862480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).