[2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C14H17BrN2O3 — CID 2351060

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NC1CCCCC1
InChIInChI=1S/C14H17BrN2O3/c15-11-6-10(7-16-8-11)14(19)20-9-13(18)17-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H,17,18)
InChIKeyLIUYSQIIYLUDIW-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.45
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2351060) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2351060
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NC1CCCCC1
InChIInChI=1S/C14H17BrN2O3/c15-11-6-10(7-16-8-11)14(19)20-9-13(18)17-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H,17,18)
InChIKeyLIUYSQIIYLUDIW-UHFFFAOYSA-N
XLogP2.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2351060) is [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is LIUYSQIIYLUDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-6-10(7-16-8-11)14(19)20-9-13(18)17-12-4-2-1-3-5-12/h6-8,12H,1-5,9H2,(H,17,18).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2351060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).