tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate

C13H20N2O4 — CID 116662713

IUPACtert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
SMILESCCn1ccc(=O)n(CCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H20N2O4/c1-5-14-8-6-10(16)15(12(14)18)9-7-11(17)19-13(2,3)4/h6,8H,5,7,9H2,1-4H3
InChIKeyAXAXCMHJOCFPGW-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.76
Rot. Bonds4

About tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate

tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate (PubChem CID 116662713) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
PubChem CID116662713
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate
SMILESCCn1ccc(=O)n(CCC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H20N2O4/c1-5-14-8-6-10(16)15(12(14)18)9-7-11(17)19-13(2,3)4/h6,8H,5,7,9H2,1-4H3
InChIKeyAXAXCMHJOCFPGW-UHFFFAOYSA-N
XLogP0.76
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-1-ethylpyrimidine-2,4-dione
CID 63812534
tert-butyl 3-(4-oxo-1-pyridinyl)propanoate
CID 116662692
tert-butyl 3-(3,5-dioxo-1,2,4-triazolidin-4-yl)propanoate
CID 10889691
1-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 63810761
tert-butyl 3-(4-methoxyindol-1-yl)propanoate
CID 116662779
1-ethyl-3-[3-(ethylamino)propyl]pyrimidine-2,4-dione
CID 63810571
1-ethyl-3-(3-ethylsulfonylpropyl)pyrimidine-2,4-dione
CID 65097190
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
CID 169049364
hydrazinyl 3-(3-methyl-2,6-dioxopyrimidin-1-yl)propanoate
CID 66339527
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201
tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate
CID 68705869
1-ethyl-3-(2-piperidin-4-ylethyl)pyrimidine-2,4-dione
CID 105061168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate (CID 116662713) is tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate is CCn1ccc(=O)n(CCC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate?
The InChIKey is AXAXCMHJOCFPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-14-8-6-10(16)15(12(14)18)9-7-11(17)19-13(2,3)4/h6,8H,5,7,9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate?
tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate has a molecular weight of 268.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethyl-2,6-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 116662713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).