tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate

C53H73NO7Si2 — CID 159756326

IUPACtert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)CNC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.COC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C29H41NO4Si.C24H32O3Si/c1-28(2,3)33-26(31)21-30-27(32)22-14-13-15-23(20-22)34-35(29(4,5)6,24-16-9-7-10-17-24)25-18-11-8-12-19-25;1-24(2,3)28(21-14-7-5-8-15-21,22-16-9-6-10-17-22)27-20-13-11-12-19(18-20)23(25)26-4/h7-12,16-19,22-23H,13-15,20-21H2,1-6H3,(H,30,32);5-10,14-17,19-20H,11-13,18H2,1-4H3
InChIKeyNEHRWZFQKQDPSG-UHFFFAOYSA-N
MW892.34 g/mol
LogP8.87
Rot. Bonds12

About tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate

tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate (PubChem CID 159756326) has the molecular formula C53H73NO7Si2 and a molecular weight of 892.34 g/mol. Its IUPAC name is tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
PubChem CID159756326
Molecular FormulaC53H73NO7Si2
Molecular Weight892.34 g/mol
Exact Mass891.49
IUPAC Nametert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)CNC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.COC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C29H41NO4Si.C24H32O3Si/c1-28(2,3)33-26(31)21-30-27(32)22-14-13-15-23(20-22)34-35(29(4,5)6,24-16-9-7-10-17-24)25-18-11-8-12-19-25;1-24(2,3)28(21-14-7-5-8-15-21,22-16-9-6-10-17-22)27-20-13-11-12-19(18-20)23(25)26-4/h7-12,16-19,22-23H,13-15,20-21H2,1-6H3,(H,30,32);5-10,14-17,19-20H,11-13,18H2,1-4H3
InChIKeyNEHRWZFQKQDPSG-UHFFFAOYSA-N
XLogP8.87
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.34
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate (CID 159756326) is tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate is CC(C)(C)OC(=O)CNC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.COC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
The InChIKey is NEHRWZFQKQDPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO4Si.C24H32O3Si/c1-28(2,3)33-26(31)21-30-27(32)22-14-13-15-23(20-22)34-35(29(4,5)6,24-16-9-7-10-17-24)25-18-11-8-12-19-25;1-24(2,3)28(21-14-7-5-8-15-21,22-16-9-6-10-17-22)27-20-13-11-12-19(18-20)23(25)26-4/h7-12,16-19,22-23H,13-15,20-21H2,1-6H3,(H,30,32);5-10,14-17,19-20H,11-13,18H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate has a molecular weight of 892.34 g/mol, XLogP of 8.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]acetate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 159756326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).