tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate

C44H61ClN4O8Si2 — CID 157344360

IUPACtert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
SMILESCC(C)(C)[Si](C)(C)Cl.COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1.COC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)c1cccnc1
InChIInChI=1S/C22H30N2O4Si.C16H16N2O4.C6H15ClSi/c1-22(2,3)29(5,6)28-18-11-9-16(10-12-18)14-19(21(26)27-4)24-20(25)17-8-7-13-23-15-17;1-22-16(21)14(9-11-4-6-13(19)7-5-11)18-15(20)12-3-2-8-17-10-12;1-6(2,3)8(4,5)7/h7-13,15,19H,14H2,1-6H3,(H,24,25);2-8,10,14,19H,9H2,1H3,(H,18,20);1-5H3
InChIKeyBGTXIFKGVOGIHX-UHFFFAOYSA-N
MW865.62 g/mol
LogP8.51
Rot. Bonds12

About tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate

tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 157344360) has the molecular formula C44H61ClN4O8Si2 and a molecular weight of 865.62 g/mol. Its IUPAC name is tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
PubChem CID157344360
Molecular FormulaC44H61ClN4O8Si2
Molecular Weight865.62 g/mol
Exact Mass864.37
IUPAC Nametert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
SMILESCC(C)(C)[Si](C)(C)Cl.COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1.COC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)c1cccnc1
InChIInChI=1S/C22H30N2O4Si.C16H16N2O4.C6H15ClSi/c1-22(2,3)29(5,6)28-18-11-9-16(10-12-18)14-19(21(26)27-4)24-20(25)17-8-7-13-23-15-17;1-22-16(21)14(9-11-4-6-13(19)7-5-11)18-15(20)12-3-2-8-17-10-12;1-6(2,3)8(4,5)7/h7-13,15,19H,14H2,1-6H3,(H,24,25);2-8,10,14,19H,9H2,1H3,(H,18,20);1-5H3
InChIKeyBGTXIFKGVOGIHX-UHFFFAOYSA-N
XLogP8.51
TPSA166.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.62
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate (CID 157344360) is tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate is CC(C)(C)[Si](C)(C)Cl.COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1.COC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)c1cccnc1.
What is the InChIKey of tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate?
The InChIKey is BGTXIFKGVOGIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4Si.C16H16N2O4.C6H15ClSi/c1-22(2,3)29(5,6)28-18-11-9-16(10-12-18)14-19(21(26)27-4)24-20(25)17-8-7-13-23-15-17;1-22-16(21)14(9-11-4-6-13(19)7-5-11)18-15(20)12-3-2-8-17-10-12;1-6(2,3)8(4,5)7/h7-13,15,19H,14H2,1-6H3,(H,24,25);2-8,10,14,19H,9H2,1H3,(H,18,20);1-5H3.
What are the key properties of tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate?
tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 865.62 g/mol, XLogP of 8.51, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-chloro-dimethylsilane;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(pyridine-3-carbonylamino)propanoate;methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 157344360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).