[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C20H21BrN2O3 — CID 2358115

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cncc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c21-18-11-17(12-22-13-18)20(25)26-14-19(24)23-8-6-16(7-9-23)10-15-4-2-1-3-5-15/h1-5,11-13,16H,6-10,14H2
InChIKeyMSQAIXJFTGQUBM-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.48
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2358115) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2358115
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cncc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c21-18-11-17(12-22-13-18)20(25)26-14-19(24)23-8-6-16(7-9-23)10-15-4-2-1-3-5-15/h1-5,11-13,16H,6-10,14H2
InChIKeyMSQAIXJFTGQUBM-UHFFFAOYSA-N
XLogP3.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2358115) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cncc(Br)c1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is MSQAIXJFTGQUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-18-11-17(12-22-13-18)20(25)26-14-19(24)23-8-6-16(7-9-23)10-15-4-2-1-3-5-15/h1-5,11-13,16H,6-10,14H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2358115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).