tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate

C23H35NO4Si — CID 102519191

IUPACtert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC1[C@@](C)(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H35NO4Si/c1-21(2,3)27-20(26)24-18(15-16-19(24)25)23(7,17-13-11-10-12-14-17)28-29(8,9)22(4,5)6/h10-16,18H,1-9H3/t18?,23-/m0/s1
InChIKeyHYLMJKAXZBNCMV-IMMUGOHXSA-N
MW417.62 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 102519191) has the molecular formula C23H35NO4Si and a molecular weight of 417.62 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID102519191
Molecular FormulaC23H35NO4Si
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Nametert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC1[C@@](C)(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H35NO4Si/c1-21(2,3)27-20(26)24-18(15-16-19(24)25)23(7,17-13-11-10-12-14-17)28-29(8,9)22(4,5)6/h10-16,18H,1-9H3/t18?,23-/m0/s1
InChIKeyHYLMJKAXZBNCMV-IMMUGOHXSA-N
XLogP5.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
tert-butyl (2S)-2-[(S)-hydroxy(naphthalen-2-yl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 102297484
tert-butyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 101218621
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl (2R)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyridine-1-carboxylate
CID 146168111
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl (2R)-2-[(1R,2S)-2-methoxy-2-methyl-1-(tritylsulfanylamino)butyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 10166888
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 102519191) is tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=CC1[C@@](C)(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is HYLMJKAXZBNCMV-IMMUGOHXSA-N. The full InChI is InChI=1S/C23H35NO4Si/c1-21(2,3)27-20(26)24-18(15-16-19(24)25)23(7,17-13-11-10-12-14-17)28-29(8,9)22(4,5)6/h10-16,18H,1-9H3/t18?,23-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 417.62 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 102519191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).