tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate

C16H22BrFN2O2 — CID 165457136

IUPACtert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1c1cc(F)cc(Br)c1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-5-4-13(19)9-14(20)10-6-11(17)8-12(18)7-10/h6-8,13-14H,4-5,9,19H2,1-3H3
InChIKeyXUKHKWNAGVMJOK-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate (PubChem CID 165457136) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
PubChem CID165457136
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Nametert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1c1cc(F)cc(Br)c1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-5-4-13(19)9-14(20)10-6-11(17)8-12(18)7-10/h6-8,13-14H,4-5,9,19H2,1-3H3
InChIKeyXUKHKWNAGVMJOK-UHFFFAOYSA-N
XLogP3.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-2-(2-bromo-4-fluorophenyl)piperidine-1-carboxylate
CID 165451030
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
CID 165457824
tert-butyl 2-(3-amino-5-fluorophenyl)piperidine-1-carboxylate
CID 172593674
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
tert-butyl 4-amino-2-cyclopropylpiperidine-1-carboxylate
CID 84800567
ditert-butyl (2S)-4-aminopiperidine-1,2-dicarboxylate
CID 90070662
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate (CID 165457136) is tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)CC1c1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is XUKHKWNAGVMJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-5-4-13(19)9-14(20)10-6-11(17)8-12(18)7-10/h6-8,13-14H,4-5,9,19H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 373.27 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 165457136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).