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

C56H79NO7Si2 — CID 159200815

IUPACtert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
SMILESCC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.COC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C32H47NO4Si.C24H32O3Si/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27;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/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34);5-10,14-17,19-20H,11-13,18H2,1-4H3/t24?,25?,28-;/m0./s1
InChIKeyKPGMVPRPHUFOSY-WGKDVUFLSA-N
MW934.42 g/mol
LogP9.90
Rot. Bonds13

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

tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate (PubChem CID 159200815) has the molecular formula C56H79NO7Si2 and a molecular weight of 934.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
PubChem CID159200815
Molecular FormulaC56H79NO7Si2
Molecular Weight934.42 g/mol
Exact Mass933.54
IUPAC Nametert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
SMILESCC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.COC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C32H47NO4Si.C24H32O3Si/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27;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/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34);5-10,14-17,19-20H,11-13,18H2,1-4H3/t24?,25?,28-;/m0./s1
InChIKeyKPGMVPRPHUFOSY-WGKDVUFLSA-N
XLogP9.90
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.42
LogP ≤ 59.90
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 (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate (CID 159200815) is tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate is CC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.COC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
The InChIKey is KPGMVPRPHUFOSY-WGKDVUFLSA-N. The full InChI is InChI=1S/C32H47NO4Si.C24H32O3Si/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27;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/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34);5-10,14-17,19-20H,11-13,18H2,1-4H3/t24?,25?,28-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate?
tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate has a molecular weight of 934.42 g/mol, XLogP of 9.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;methyl 3-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 159200815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).