[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate

C14H19N3O3 — CID 81316115

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCC(=O)N2CCCCCC2)nc1
InChIInChI=1S/C14H19N3O3/c15-11-5-6-12(16-9-11)14(19)20-10-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10,15H2
InChIKeyKXPVAQPSNGNIHE-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.22
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate (PubChem CID 81316115) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate
PubChem CID81316115
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate
SMILESNc1ccc(C(=O)OCC(=O)N2CCCCCC2)nc1
InChIInChI=1S/C14H19N3O3/c15-11-5-6-12(16-9-11)14(19)20-10-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10,15H2
InChIKeyKXPVAQPSNGNIHE-UHFFFAOYSA-N
XLogP1.22
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3-aminopyrazine-2-carboxylate
CID 2687681
[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2625779
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate
CID 75395343
cyclopropylmethyl 5-aminopyridine-2-carboxylate
CID 81316089
2-(1-methylpiperidin-2-yl)ethyl 5-aminopyridine-2-carboxylate
CID 104934308
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 5-aminopyridine-2-carboxylate
CID 107078632
5-hydroxypentyl 5-aminopyridine-2-carboxylate
CID 81315730
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
6-hydroxyhexyl 5-aminopyridine-2-carboxylate
CID 104934318
[2-(azepan-1-yl)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 61315453
[2-(butan-2-ylamino)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316734

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate (CID 81316115) is [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate is Nc1ccc(C(=O)OCC(=O)N2CCCCCC2)nc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate?
The InChIKey is KXPVAQPSNGNIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-11-5-6-12(16-9-11)14(19)20-10-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10,15H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate is sourced from PubChem (CID 81316115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).