tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate

C16H23Br2N3O2 — CID 59818102

IUPACtert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Br)nc(Br)c2N)CC1
InChIInChI=1S/C16H23Br2N3O2/c1-16(2,3)23-15(22)21-6-4-10(5-7-21)8-11-9-12(17)20-14(18)13(11)19/h9-10H,4-8,19H2,1-3H3
InChIKeyHXOXYAFMHVFEND-UHFFFAOYSA-N
MW449.19 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate (PubChem CID 59818102) has the molecular formula C16H23Br2N3O2 and a molecular weight of 449.19 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
PubChem CID59818102
Molecular FormulaC16H23Br2N3O2
Molecular Weight449.19 g/mol
Exact Mass447.02
IUPAC Nametert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Br)nc(Br)c2N)CC1
InChIInChI=1S/C16H23Br2N3O2/c1-16(2,3)23-15(22)21-6-4-10(5-7-21)8-11-9-12(17)20-14(18)13(11)19/h9-10H,4-8,19H2,1-3H3
InChIKeyHXOXYAFMHVFEND-UHFFFAOYSA-N
XLogP4.38
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(5-iodo-1H-pyrazol-4-yl)methyl]piperidine-1-carboxylate
CID 121305491
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 58464811
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzoxazole-5,6-dicarboxylic acid
CID 164920051
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate (CID 59818102) is tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(Br)nc(Br)c2N)CC1.
What is the InChIKey of tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate?
The InChIKey is HXOXYAFMHVFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2N3O2/c1-16(2,3)23-15(22)21-6-4-10(5-7-21)8-11-9-12(17)20-14(18)13(11)19/h9-10H,4-8,19H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate has a molecular weight of 449.19 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59818102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).