tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate

C17H26BrN3O2 — CID 71647287

IUPACtert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(Cc2ccc(Br)nc2)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20(4)14-7-9-21(10-8-14)12-13-5-6-15(18)19-11-13/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyBJQTXGLKAKVVSK-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 71647287) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID71647287
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(Cc2ccc(Br)nc2)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20(4)14-7-9-21(10-8-14)12-13-5-6-15(18)19-11-13/h5-6,11,14H,7-10,12H2,1-4H3
InChIKeyBJQTXGLKAKVVSK-UHFFFAOYSA-N
XLogP3.68
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate (CID 71647287) is tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(Cc2ccc(Br)nc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is BJQTXGLKAKVVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)20(4)14-7-9-21(10-8-14)12-13-5-6-15(18)19-11-13/h5-6,11,14H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 384.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 71647287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).