tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

C25H41NO5SSi — CID 46703566

IUPACtert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2CCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H41NO5SSi/c1-19-12-14-20(15-13-19)32(28,29)26-17-16-21(23(27)31-24(2,3)4)22(26)11-10-18-30-33(8,9)25(5,6)7/h12-16,22H,10-11,17-18H2,1-9H3/t22-/m0/s1
InChIKeyPPSWUSXVUFOHKF-QFIPXVFZSA-N
MW495.76 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 46703566) has the molecular formula C25H41NO5SSi and a molecular weight of 495.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID46703566
Molecular FormulaC25H41NO5SSi
Molecular Weight495.76 g/mol
Exact Mass495.25
IUPAC Nametert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2CCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H41NO5SSi/c1-19-12-14-20(15-13-19)32(28,29)26-17-16-21(23(27)31-24(2,3)4)22(26)11-10-18-30-33(8,9)25(5,6)7/h12-16,22H,10-11,17-18H2,1-9H3/t22-/m0/s1
InChIKeyPPSWUSXVUFOHKF-QFIPXVFZSA-N
XLogP5.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.76
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 46703566) is tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2CCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is PPSWUSXVUFOHKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H41NO5SSi/c1-19-12-14-20(15-13-19)32(28,29)26-17-16-21(23(27)31-24(2,3)4)22(26)11-10-18-30-33(8,9)25(5,6)7/h12-16,22H,10-11,17-18H2,1-9H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 495.76 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 46703566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).