[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C13H18N4O3 — CID 2625779

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C13H18N4O3/c14-12-11(15-5-6-16-12)13(19)20-9-10(18)17-7-3-1-2-4-8-17/h5-6H,1-4,7-9H2,(H2,14,16)
InChIKeyZTRBBBPYZPMHIU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.62
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2625779) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2625779
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C13H18N4O3/c14-12-11(15-5-6-16-12)13(19)20-9-10(18)17-7-3-1-2-4-8-17/h5-6H,1-4,7-9H2,(H2,14,16)
InChIKeyZTRBBBPYZPMHIU-UHFFFAOYSA-N
XLogP0.62
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3-aminopyrazine-2-carboxylate
CID 2687681
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2685715
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41182884
[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl] 3-aminopyrazine-2-carboxylate
CID 30256642
[2-(azepan-1-yl)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316115
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
3-(3-aminopyrazine-2-carbonyl)oxypropyl 3-aminopyrazine-2-carboxylate
CID 43039024
[2-(azepan-1-yl)-2-oxoethyl] 2-ethyl-1H-imidazole-5-carboxylate
CID 75395343
(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloropyridine-4-carboxylate
CID 23773721
cyclopropylmethyl 3-aminopyrazine-2-carboxylate
CID 63259879
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2625779) is [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is ZTRBBBPYZPMHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-12-11(15-5-6-16-12)13(19)20-9-10(18)17-7-3-1-2-4-8-17/h5-6H,1-4,7-9H2,(H2,14,16).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2625779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).