tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate

C16H20N2O5 — CID 167478514

IUPACtert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-14(20)10-22-12-6-4-5-11(9-12)18-8-7-13(19)17-15(18)21/h4-6,9H,7-8,10H2,1-3H3,(H,17,19,21)
InChIKeyUQYOOTPKTIDUFN-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate

tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate (PubChem CID 167478514) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate
PubChem CID167478514
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nametert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C16H20N2O5/c1-16(2,3)23-14(20)10-22-12-6-4-5-11(9-12)18-8-7-13(19)17-15(18)21/h4-6,9H,7-8,10H2,1-3H3,(H,17,19,21)
InChIKeyUQYOOTPKTIDUFN-UHFFFAOYSA-N
XLogP1.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate (CID 167478514) is tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(N2CCC(=O)NC2=O)c1.
What is the InChIKey of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate?
The InChIKey is UQYOOTPKTIDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(2,3)23-14(20)10-22-12-6-4-5-11(9-12)18-8-7-13(19)17-15(18)21/h4-6,9H,7-8,10H2,1-3H3,(H,17,19,21).
What are the key properties of tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate?
tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate has a molecular weight of 320.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]acetate is sourced from PubChem (CID 167478514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).