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

C20H29NO7S — CID 143391140

IUPACtert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen
SMILESCC(=O)O[C@H](COS(=O)(=O)c1ccc(C)cc1)C1C=CCN1C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C20H27NO7S.H2/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;1H/t17?,18-;/m1./s1
InChIKeyQPXQQDSHEYAPEH-MVFUPKDGSA-N
MW427.52 g/mol
LogP3.05
Rot. Bonds6

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

tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen (PubChem CID 143391140) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen
PubChem CID143391140
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen
SMILESCC(=O)O[C@H](COS(=O)(=O)c1ccc(C)cc1)C1C=CCN1C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C20H27NO7S.H2/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;1H/t17?,18-;/m1./s1
InChIKeyQPXQQDSHEYAPEH-MVFUPKDGSA-N
XLogP3.05
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.05
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-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen (CID 143391140) is tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen is CC(=O)O[C@H](COS(=O)(=O)c1ccc(C)cc1)C1C=CCN1C(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen?
The InChIKey is QPXQQDSHEYAPEH-MVFUPKDGSA-N. The full InChI is InChI=1S/C20H27NO7S.H2/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;1H/t17?,18-;/m1./s1.
What are the key properties of tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen?
tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen has a molecular weight of 427.52 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-1-acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143391140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).