tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate

C18H25BrN2O3 — CID 121454648

IUPACtert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C(N)=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-10-8-13(9-11-21)15(16(20)22)12-4-6-14(19)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H2,20,22)
InChIKeyIJAXZQXIROGTJJ-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 121454648) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID121454648
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C(N)=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-10-8-13(9-11-21)15(16(20)22)12-4-6-14(19)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H2,20,22)
InChIKeyIJAXZQXIROGTJJ-UHFFFAOYSA-N
XLogP3.67
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]piperidine-1-carboxylate
CID 163259819
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate (CID 121454648) is tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C(N)=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is IJAXZQXIROGTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-18(2,3)24-17(23)21-10-8-13(9-11-21)15(16(20)22)12-4-6-14(19)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H2,20,22).
What are the key properties of tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 121454648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).