(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate

C16H23BrN2O3 — CID 175122441

IUPAC(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(c1ccc(Br)nc1)C1CCNCC1
InChIInChI=1S/C11H13BrN2O.C5H10O2/c12-10-2-1-9(7-14-10)11(15)8-3-5-13-6-4-8;1-5(2,3)7-4-6/h1-2,7-8,13H,3-6H2;4H,1-3H3
InChIKeyHFMNFENMQKXBNH-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.98
Rot. Bonds3

About (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate

(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate (PubChem CID 175122441) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate
PubChem CID175122441
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate
SMILESCC(C)(C)OC=O.O=C(c1ccc(Br)nc1)C1CCNCC1
InChIInChI=1S/C11H13BrN2O.C5H10O2/c12-10-2-1-9(7-14-10)11(15)8-3-5-13-6-4-8;1-5(2,3)7-4-6/h1-2,7-8,13H,3-6H2;4H,1-3H3
InChIKeyHFMNFENMQKXBNH-UHFFFAOYSA-N
XLogP2.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate?
The IUPAC name of (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate (CID 175122441) is (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate.
What is the SMILES notation for (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate?
The canonical SMILES for (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate is CC(C)(C)OC=O.O=C(c1ccc(Br)nc1)C1CCNCC1.
What is the InChIKey of (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate?
The InChIKey is HFMNFENMQKXBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O.C5H10O2/c12-10-2-1-9(7-14-10)11(15)8-3-5-13-6-4-8;1-5(2,3)7-4-6/h1-2,7-8,13H,3-6H2;4H,1-3H3.
What are the key properties of (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate?
(6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate has a molecular weight of 371.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-piperidin-4-ylmethanone;tert-butyl formate is sourced from PubChem (CID 175122441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).