tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate

C22H33NO4Si — CID 135019761

IUPACtert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C(c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO4Si/c1-21(2,3)27-20(25)23-18(15-26-28(7,8)22(4,5)6)17(14-19(23)24)16-12-10-9-11-13-16/h9-14,18H,15H2,1-8H3/t18-/m1/s1
InChIKeySNNWSVUHEHYYMP-GOSISDBHSA-N
MW403.60 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate (PubChem CID 135019761) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate
PubChem CID135019761
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C(c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO4Si/c1-21(2,3)27-20(25)23-18(15-26-28(7,8)22(4,5)6)17(14-19(23)24)16-12-10-9-11-13-16/h9-14,18H,15H2,1-8H3/t18-/m1/s1
InChIKeySNNWSVUHEHYYMP-GOSISDBHSA-N
XLogP5.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.60
LogP ≤ 55.24
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

(4S)-3-[(E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101174118
(4S)-4-benzyl-3-[(E)-but-2-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 24741386
(4S)-4-benzyl-3-[(E)-2-methylpent-2-enoyl]-1,3-oxazolidin-2-one
CID 44235612
(4S)-3-[4-(t-butyldimethylsilyloxy)butanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 54671782
(4R)-4-benzyl-3-[(2R,3E)-2-methyl-5-(trimethylsilyl)pent-3-enoyl]-1,3-oxazolidin-2-one
CID 57801802
(4R)-tert-butyl 4-(tert-butyldimethylsilyloxy)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66684243
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66689020
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690049
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66690050
(4R)-4-benzyl-3-[(2S,4E)-2-triethylsilyloxy-5-(trifluoromethyl)octa-4,7-dienoyl]-1,3-oxazolidin-2-one
CID 68033517
(4R)-tert-butyl 4-((tert-butyldimethylsilyl)oxy)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 89618627
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 173560219

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate (CID 135019761) is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C(c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate?
The InChIKey is SNNWSVUHEHYYMP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-21(2,3)27-20(25)23-18(15-26-28(7,8)22(4,5)6)17(14-19(23)24)16-12-10-9-11-13-16/h9-14,18H,15H2,1-8H3/t18-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate has a molecular weight of 403.60 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-3-phenyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 135019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).