tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate

C31H56N2O5Si2 — CID 14805130

IUPACtert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N(c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56N2O5Si2/c1-22(34)32-27-25(21-36-39(11,12)30(5,6)7)33(23-18-16-15-17-19-23)24(28(35)37-29(2,3)4)20-26(27)38-40(13,14)31(8,9)10/h15-19,24-27H,20-21H2,1-14H3,(H,32,34)/t24-,25-,26-,27-/m0/s1
InChIKeyMLDJJXBNXFXXKB-FWEHEUNISA-N
MW592.97 g/mol
LogP6.89
Rot. Bonds8

About tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate

tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate (PubChem CID 14805130) has the molecular formula C31H56N2O5Si2 and a molecular weight of 592.97 g/mol. Its IUPAC name is tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate
PubChem CID14805130
Molecular FormulaC31H56N2O5Si2
Molecular Weight592.97 g/mol
Exact Mass592.37
IUPAC Nametert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N(c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56N2O5Si2/c1-22(34)32-27-25(21-36-39(11,12)30(5,6)7)33(23-18-16-15-17-19-23)24(28(35)37-29(2,3)4)20-26(27)38-40(13,14)31(8,9)10/h15-19,24-27H,20-21H2,1-14H3,(H,32,34)/t24-,25-,26-,27-/m0/s1
InChIKeyMLDJJXBNXFXXKB-FWEHEUNISA-N
XLogP6.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate
CID 14805109
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
CID 90987722
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
N-[(3S,4R,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-fluoropiperidin-3-yl]acetamide
CID 90005050
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxypiperidine-1-carboxylate
CID 11554705
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
tert-butyl N-(8-phenyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 167388554
[8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 123274520
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate (CID 14805130) is tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate is CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N(c2ccccc2)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate?
The InChIKey is MLDJJXBNXFXXKB-FWEHEUNISA-N. The full InChI is InChI=1S/C31H56N2O5Si2/c1-22(34)32-27-25(21-36-39(11,12)30(5,6)7)33(23-18-16-15-17-19-23)24(28(35)37-29(2,3)4)20-26(27)38-40(13,14)31(8,9)10/h15-19,24-27H,20-21H2,1-14H3,(H,32,34)/t24-,25-,26-,27-/m0/s1.
What are the key properties of tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate?
tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate has a molecular weight of 592.97 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylpiperidine-2-carboxylate is sourced from PubChem (CID 14805130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).