tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate

C15H24BrN3O2 — CID 68968868

IUPACtert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Br)=C(N)C=CC1C1CCNCC1
InChIInChI=1S/C15H24BrN3O2/c1-15(2,3)21-14(20)19-12(5-4-11(17)13(19)16)10-6-8-18-9-7-10/h4-5,10,12,18H,6-9,17H2,1-3H3
InChIKeyZRQUOQCYVXDIJD-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate

tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate (PubChem CID 68968868) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate
PubChem CID68968868
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Nametert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(Br)=C(N)C=CC1C1CCNCC1
InChIInChI=1S/C15H24BrN3O2/c1-15(2,3)21-14(20)19-12(5-4-11(17)13(19)16)10-6-8-18-9-7-10/h4-5,10,12,18H,6-9,17H2,1-3H3
InChIKeyZRQUOQCYVXDIJD-UHFFFAOYSA-N
XLogP2.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-5-amino-2-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 129374369
tert-butyl 5-amino-2-piperidin-4-yl-2H-pyridine-1-carboxylate;hydrochloride
CID 118703286
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
CID 123997858
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
tert-butyl 6-amino-3-piperidin-4-ylindazole-1-carboxylate
CID 165381985
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl 6-amino-4-methoxy-3-piperidin-4-yl-2H-pyridine-1-carboxylate
CID 139415874
tert-butyl (3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 67346906
tert-butyl (1S,5R)-8-piperidin-4-yloxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 177118792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate (CID 68968868) is tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(Br)=C(N)C=CC1C1CCNCC1.
What is the InChIKey of tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
The InChIKey is ZRQUOQCYVXDIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-15(2,3)21-14(20)19-12(5-4-11(17)13(19)16)10-6-8-18-9-7-10/h4-5,10,12,18H,6-9,17H2,1-3H3.
What are the key properties of tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate?
tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate has a molecular weight of 358.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-6-bromo-2-piperidin-4-yl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68968868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).