tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate

C24H39NO4Si — CID 134962337

IUPACtert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]1COCc1ccccc1
InChIInChI=1S/C24H39NO4Si/c1-23(2,3)29-22(26)25-15-20(17-28-30(7,8)24(4,5)6)14-21(25)18-27-16-19-12-10-9-11-13-19/h9-14,21H,15-18H2,1-8H3/t21-/m0/s1
InChIKeyFDMXCAYLSPNYBV-NRFANRHFSA-N
MW433.67 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 134962337) has the molecular formula C24H39NO4Si and a molecular weight of 433.67 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID134962337
Molecular FormulaC24H39NO4Si
Molecular Weight433.67 g/mol
Exact Mass433.26
IUPAC Nametert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]1COCc1ccccc1
InChIInChI=1S/C24H39NO4Si/c1-23(2,3)29-22(26)25-15-20(17-28-30(7,8)24(4,5)6)14-21(25)18-27-16-19-12-10-9-11-13-19/h9-14,21H,15-18H2,1-8H3/t21-/m0/s1
InChIKeyFDMXCAYLSPNYBV-NRFANRHFSA-N
XLogP5.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.67
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
[3-(dimethylamino)-4-phenylmethoxybutyl] N,N-dimethylcarbamate
CID 122189556
benzyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 46198222
benzyl (4S,5S)-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 70307052
benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10526313
tert-butyl (2R)-2-(phenylmethoxymethyl)aziridine-1-carboxylate
CID 11821454
benzyl (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15941022
tert-butyl (2S)-2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 20648570
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-phenylpropan-2-yl]carbamate
CID 58420082
Benzyl 4-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72765975
Benzyl 4-(1-hydroxycyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72970328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate (CID 134962337) is tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(CO[Si](C)(C)C(C)(C)C)=C[C@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FDMXCAYLSPNYBV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H39NO4Si/c1-23(2,3)29-22(26)25-15-20(17-28-30(7,8)24(4,5)6)14-21(25)18-27-16-19-12-10-9-11-13-19/h9-14,21H,15-18H2,1-8H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 433.67 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 134962337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).