(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate

C12H15BrN2O2 — CID 4145883

IUPAC(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
SMILESCN1CCCC(OC(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C12H15BrN2O2/c1-15-4-2-3-11(8-15)17-12(16)9-5-10(13)7-14-6-9/h5-7,11H,2-4,8H2,1H3
InChIKeyPPDDVFZECYKJKL-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.10
Rot. Bonds2

About (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate

(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate (PubChem CID 4145883) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
PubChem CID4145883
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
SMILESCN1CCCC(OC(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C12H15BrN2O2/c1-15-4-2-3-11(8-15)17-12(16)9-5-10(13)7-14-6-9/h5-7,11H,2-4,8H2,1H3
InChIKeyPPDDVFZECYKJKL-UHFFFAOYSA-N
XLogP2.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate (CID 4145883) is (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate is CN1CCCC(OC(=O)c2cncc(Br)c2)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate?
The InChIKey is PPDDVFZECYKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-15-4-2-3-11(8-15)17-12(16)9-5-10(13)7-14-6-9/h5-7,11H,2-4,8H2,1H3.
What are the key properties of (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate?
(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate has a molecular weight of 299.17 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 4145883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).