tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate

C26H41F3N2O4Si — CID 167460257

IUPACtert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N(CCO[Si](C)(C)C(C)(C)C)C(=O)C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C26H41F3N2O4Si/c1-24(2,3)35-23(33)31-15-14-20(18-21(31)19-12-10-9-11-13-19)30(22(32)26(27,28)29)16-17-34-36(7,8)25(4,5)6/h9-13,20-21H,14-18H2,1-8H3/t20-,21+/m1/s1
InChIKeyCAUMZRYYOQWVKC-RTWAWAEBSA-N
MW530.70 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate (PubChem CID 167460257) has the molecular formula C26H41F3N2O4Si and a molecular weight of 530.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate
PubChem CID167460257
Molecular FormulaC26H41F3N2O4Si
Molecular Weight530.70 g/mol
Exact Mass530.28
IUPAC Nametert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N(CCO[Si](C)(C)C(C)(C)C)C(=O)C(F)(F)F)C[C@H]1c1ccccc1
InChIInChI=1S/C26H41F3N2O4Si/c1-24(2,3)35-23(33)31-15-14-20(18-21(31)19-12-10-9-11-13-19)30(22(32)26(27,28)29)16-17-34-36(7,8)25(4,5)6/h9-13,20-21H,14-18H2,1-8H3/t20-,21+/m1/s1
InChIKeyCAUMZRYYOQWVKC-RTWAWAEBSA-N
XLogP6.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]carbamate
CID 67330677
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
4-[methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid
CID 175786628
tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
CID 175494264
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate (CID 167460257) is tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N(CCO[Si](C)(C)C(C)(C)C)C(=O)C(F)(F)F)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is CAUMZRYYOQWVKC-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H41F3N2O4Si/c1-24(2,3)35-23(33)31-15-14-20(18-21(31)19-12-10-9-11-13-19)30(22(32)26(27,28)29)16-17-34-36(7,8)25(4,5)6/h9-13,20-21H,14-18H2,1-8H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 530.70 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 167460257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).