tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate

C17H31NO4Si — CID 10947872

IUPACtert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C([13CH3])=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H31NO4Si/c1-12-10-13(11-21-23(8,9)17(5,6)7)18(14(12)19)15(20)22-16(2,3)4/h10,13H,11H2,1-9H3/t13-/m0/s1/i1+1
InChIKeyKSOHRRLWCSWOOB-SQMZJNKQSA-N
MW342.52 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10947872) has the molecular formula C17H31NO4Si and a molecular weight of 342.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10947872
Molecular FormulaC17H31NO4Si
Molecular Weight342.52 g/mol
Exact Mass342.21
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C([13CH3])=C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H31NO4Si/c1-12-10-13(11-21-23(8,9)17(5,6)7)18(14(12)19)15(20)22-16(2,3)4/h10,13H,11H2,1-9H3/t13-/m0/s1/i1+1
InChIKeyKSOHRRLWCSWOOB-SQMZJNKQSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.10
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-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
CID 57160145
tert-butyl (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 101491824
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-2,6-dihydropyridine-1-carboxylic acid
CID 162091438
tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 71122367
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 123400116
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
tert-butyl (2R,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 53253789
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 134970492
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxopiperazine-1-carboxylate
CID 170904003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate (CID 10947872) is tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C([13CH3])=C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is KSOHRRLWCSWOOB-SQMZJNKQSA-N. The full InChI is InChI=1S/C17H31NO4Si/c1-12-10-13(11-21-23(8,9)17(5,6)7)18(14(12)19)15(20)22-16(2,3)4/h10,13H,11H2,1-9H3/t13-/m0/s1/i1+1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 4.10, 3 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]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10947872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).