tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate

C17H24Br2N2O2 — CID 103759205

IUPACtert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cc(Br)ccc2Br)C1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-12(11-21)10-20-15-9-13(18)6-7-14(15)19/h6-7,9,12,20H,4-5,8,10-11H2,1-3H3
InChIKeyHLIQGYHLTPBVGI-UHFFFAOYSA-N
MW448.20 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate (PubChem CID 103759205) has the molecular formula C17H24Br2N2O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
PubChem CID103759205
Molecular FormulaC17H24Br2N2O2
Molecular Weight448.20 g/mol
Exact Mass446.02
IUPAC Nametert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cc(Br)ccc2Br)C1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-12(11-21)10-20-15-9-13(18)6-7-14(15)19/h6-7,9,12,20H,4-5,8,10-11H2,1-3H3
InChIKeyHLIQGYHLTPBVGI-UHFFFAOYSA-N
XLogP5.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.20
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate (CID 103759205) is tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2cc(Br)ccc2Br)C1.
What is the InChIKey of tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is HLIQGYHLTPBVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-12(11-21)10-20-15-9-13(18)6-7-14(15)19/h6-7,9,12,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 448.20 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103759205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).