tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate

C15H22BrN3O2 — CID 67606621

IUPACtert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(Br)c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)18-12-4-6-19(7-5-12)13-8-11(16)9-17-10-13/h8-10,12H,4-7H2,1-3H3,(H,18,20)
InChIKeyICQKSTKJKGYNMU-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 67606621) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate
PubChem CID67606621
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(Br)c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)18-12-4-6-19(7-5-12)13-8-11(16)9-17-10-13/h8-10,12H,4-7H2,1-3H3,(H,18,20)
InChIKeyICQKSTKJKGYNMU-UHFFFAOYSA-N
XLogP3.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate (CID 67606621) is tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(Br)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate?
The InChIKey is ICQKSTKJKGYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)18-12-4-6-19(7-5-12)13-8-11(16)9-17-10-13/h8-10,12H,4-7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 356.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-3-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 67606621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).