tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate

C32H53N3O8Si — CID 16725149

IUPACtert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)CN(Cc1cc(OC)cc(N(C)C)c1OC)C(=O)C1CC(CO[Si](C)(C)C(C)(C)C)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H53N3O8Si/c1-14-41-27(36)20-34(19-23-16-24(39-10)17-25(33(8)9)28(23)40-11)29(37)26-15-22(21-42-44(12,13)32(5,6)7)18-35(26)30(38)43-31(2,3)4/h16-18,26H,14-15,19-21H2,1-13H3
InChIKeyNWBPWAUUGNNWGK-UHFFFAOYSA-N
MW635.88 g/mol
LogP5.58
Rot. Bonds12

About tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 16725149) has the molecular formula C32H53N3O8Si and a molecular weight of 635.88 g/mol. Its IUPAC name is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID16725149
Molecular FormulaC32H53N3O8Si
Molecular Weight635.88 g/mol
Exact Mass635.36
IUPAC Nametert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCCOC(=O)CN(Cc1cc(OC)cc(N(C)C)c1OC)C(=O)C1CC(CO[Si](C)(C)C(C)(C)C)=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H53N3O8Si/c1-14-41-27(36)20-34(19-23-16-24(39-10)17-25(33(8)9)28(23)40-11)29(37)26-15-22(21-42-44(12,13)32(5,6)7)18-35(26)30(38)43-31(2,3)4/h16-18,26H,14-15,19-21H2,1-13H3
InChIKeyNWBPWAUUGNNWGK-UHFFFAOYSA-N
XLogP5.58
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.88
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate (CID 16725149) is tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate is CCOC(=O)CN(Cc1cc(OC)cc(N(C)C)c1OC)C(=O)C1CC(CO[Si](C)(C)C(C)(C)C)=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is NWBPWAUUGNNWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O8Si/c1-14-41-27(36)20-34(19-23-16-24(39-10)17-25(33(8)9)28(23)40-11)29(37)26-15-22(21-42-44(12,13)32(5,6)7)18-35(26)30(38)43-31(2,3)4/h16-18,26H,14-15,19-21H2,1-13H3.
What are the key properties of tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 635.88 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[[3-(dimethylamino)-2,5-dimethoxyphenyl]methyl-(2-ethoxy-2-oxoethyl)carbamoyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 16725149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).