tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate

C32H47NO4Si — CID 21082800

IUPACtert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate
SMILESCCC(CNC(=O)[C@@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-8-24(30(35)36-31(2,3)4)23-33-29(34)25-16-15-17-26(22-25)37-38(32(5,6)7,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,18-21,24-26H,8,15-17,22-23H2,1-7H3,(H,33,34)/t24?,25-,26+/m1/s1
InChIKeyXRTYIOBQEWQOMO-KBEVGPIXSA-N
MW537.82 g/mol
LogP5.61
Rot. Bonds9

About tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate

tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate (PubChem CID 21082800) has the molecular formula C32H47NO4Si and a molecular weight of 537.82 g/mol. Its IUPAC name is tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate
PubChem CID21082800
Molecular FormulaC32H47NO4Si
Molecular Weight537.82 g/mol
Exact Mass537.33
IUPAC Nametert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate
SMILESCCC(CNC(=O)[C@@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47NO4Si/c1-8-24(30(35)36-31(2,3)4)23-33-29(34)25-16-15-17-26(22-25)37-38(32(5,6)7,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,18-21,24-26H,8,15-17,22-23H2,1-7H3,(H,33,34)/t24?,25-,26+/m1/s1
InChIKeyXRTYIOBQEWQOMO-KBEVGPIXSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate?
The IUPAC name of tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate (CID 21082800) is tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate.
What is the SMILES notation for tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate?
The canonical SMILES for tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate is CCC(CNC(=O)[C@@H]1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate?
The InChIKey is XRTYIOBQEWQOMO-KBEVGPIXSA-N. The full InChI is InChI=1S/C32H47NO4Si/c1-8-24(30(35)36-31(2,3)4)23-33-29(34)25-16-15-17-26(22-25)37-38(32(5,6)7,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-14,18-21,24-26H,8,15-17,22-23H2,1-7H3,(H,33,34)/t24?,25-,26+/m1/s1.
What are the key properties of tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate?
tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate has a molecular weight of 537.82 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(1R,3S)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]methyl]butanoate is sourced from PubChem (CID 21082800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).