tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate

C20H31BrN2O2 — CID 170437093

IUPACtert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)Nc1cc(Br)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31BrN2O2/c1-19(2,3)22-17-13-15(21)7-8-16(17)14-9-11-23(12-10-14)18(24)25-20(4,5)6/h7-8,13-14,22H,9-12H2,1-6H3
InChIKeyXTMLZYBGXOKKPC-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.77
Rot. Bonds2

About tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate (PubChem CID 170437093) has the molecular formula C20H31BrN2O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
PubChem CID170437093
Molecular FormulaC20H31BrN2O2
Molecular Weight411.38 g/mol
Exact Mass410.16
IUPAC Nametert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)Nc1cc(Br)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31BrN2O2/c1-19(2,3)22-17-13-15(21)7-8-16(17)14-9-11-23(12-10-14)18(24)25-20(4,5)6/h7-8,13-14,22H,9-12H2,1-6H3
InChIKeyXTMLZYBGXOKKPC-UHFFFAOYSA-N
XLogP5.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
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CID 164662475
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
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tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
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tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
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CID 118483512
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
CID 121339633
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
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tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
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CID 171109282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate (CID 170437093) is tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate is CC(C)(C)Nc1cc(Br)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate?
The InChIKey is XTMLZYBGXOKKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O2/c1-19(2,3)22-17-13-15(21)7-8-16(17)14-9-11-23(12-10-14)18(24)25-20(4,5)6/h7-8,13-14,22H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 170437093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).