tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate

C21H31BrN2O2Si — CID 11070414

IUPACtert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#C[Si](C)(C)C)(Nc2ccccc2Br)CC1
InChIInChI=1S/C21H31BrN2O2Si/c1-20(2,3)26-19(25)24-14-11-21(12-15-24,13-16-27(4,5)6)23-18-10-8-7-9-17(18)22/h7-10,23H,11-12,14-15H2,1-6H3
InChIKeyPADXVGQKPKPXJR-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.51
Rot. Bonds2

About tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate

tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate (PubChem CID 11070414) has the molecular formula C21H31BrN2O2Si and a molecular weight of 451.48 g/mol. Its IUPAC name is tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate
PubChem CID11070414
Molecular FormulaC21H31BrN2O2Si
Molecular Weight451.48 g/mol
Exact Mass450.13
IUPAC Nametert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#C[Si](C)(C)C)(Nc2ccccc2Br)CC1
InChIInChI=1S/C21H31BrN2O2Si/c1-20(2,3)26-19(25)24-14-11-21(12-15-24,13-16-27(4,5)6)23-18-10-8-7-9-17(18)22/h7-10,23H,11-12,14-15H2,1-6H3
InChIKeyPADXVGQKPKPXJR-UHFFFAOYSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-bromoanilino)-4-ethynylpiperidine-1-carboxylate
CID 15850389
tert-butyl 4-hydroxy-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate;cobalt;formaldehyde
CID 173291389
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate (CID 11070414) is tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#C[Si](C)(C)C)(Nc2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate?
The InChIKey is PADXVGQKPKPXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O2Si/c1-20(2,3)26-19(25)24-14-11-21(12-15-24,13-16-27(4,5)6)23-18-10-8-7-9-17(18)22/h7-10,23H,11-12,14-15H2,1-6H3.
What are the key properties of tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate?
tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromoanilino)-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate is sourced from PubChem (CID 11070414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).