tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate

C17H25BrN4O3 — CID 20829981

IUPACtert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(Br)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25BrN4O3/c1-17(2,3)25-16(24)22-9-7-13(8-10-22)21(4)15(23)20-14-6-5-12(18)11-19-14/h5-6,11,13H,7-10H2,1-4H3,(H,19,20,23)
InChIKeyUHYBUIRPQACORX-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 20829981) has the molecular formula C17H25BrN4O3 and a molecular weight of 413.32 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID20829981
Molecular FormulaC17H25BrN4O3
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Nametert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCN(C(=O)Nc1ccc(Br)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25BrN4O3/c1-17(2,3)25-16(24)22-9-7-13(8-10-22)21(4)15(23)20-14-6-5-12(18)11-19-14/h5-6,11,13H,7-10H2,1-4H3,(H,19,20,23)
InChIKeyUHYBUIRPQACORX-UHFFFAOYSA-N
XLogP3.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate (CID 20829981) is tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate is CN(C(=O)Nc1ccc(Br)cn1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is UHYBUIRPQACORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O3/c1-17(2,3)25-16(24)22-9-7-13(8-10-22)21(4)15(23)20-14-6-5-12(18)11-19-14/h5-6,11,13H,7-10H2,1-4H3,(H,19,20,23).
What are the key properties of tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 413.32 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20829981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).