tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate

C15H21N3O3 — CID 58386985

IUPACtert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2CNC(=O)NC2)nc1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-13(19)6-10-4-5-12(16-7-10)11-8-17-14(20)18-9-11/h4-5,7,11H,6,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyVFFVORLSVYNYHN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate

tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate (PubChem CID 58386985) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate
PubChem CID58386985
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2CNC(=O)NC2)nc1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-13(19)6-10-4-5-12(16-7-10)11-8-17-14(20)18-9-11/h4-5,7,11H,6,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyVFFVORLSVYNYHN-UHFFFAOYSA-N
XLogP1.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate (CID 58386985) is tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C2CNC(=O)NC2)nc1.
What is the InChIKey of tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate?
The InChIKey is VFFVORLSVYNYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-13(19)6-10-4-5-12(16-7-10)11-8-17-14(20)18-9-11/h4-5,7,11H,6,8-9H2,1-3H3,(H2,17,18,20).
What are the key properties of tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate?
tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate has a molecular weight of 291.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 58386985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).