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

C18H24FNO5S — CID 87862449

IUPACtert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H](F)[C@@H]2C=CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24FNO5S/c1-13-7-9-14(10-8-13)26(22,23)24-12-15(19)16-6-5-11-20(16)17(21)25-18(2,3)4/h5-10,15-16H,11-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyLTVJDWPHCGMPAV-HOTGVXAUSA-N
MW385.46 g/mol
LogP3.21
Rot. Bonds5

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

tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 87862449) has the molecular formula C18H24FNO5S and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID87862449
Molecular FormulaC18H24FNO5S
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Nametert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H](F)[C@@H]2C=CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H24FNO5S/c1-13-7-9-14(10-8-13)26(22,23)24-12-15(19)16-6-5-11-20(16)17(21)25-18(2,3)4/h5-10,15-16H,11-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyLTVJDWPHCGMPAV-HOTGVXAUSA-N
XLogP3.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate (CID 87862449) is tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@H](F)[C@@H]2C=CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is LTVJDWPHCGMPAV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24FNO5S/c1-13-7-9-14(10-8-13)26(22,23)24-12-15(19)16-6-5-11-20(16)17(21)25-18(2,3)4/h5-10,15-16H,11-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-fluoro-2-(4-methylphenyl)sulfonyloxyethyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 87862449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).