4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate

C16H24N2O6 — CID 7053184

IUPAC4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC(C)(C)C)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H24N2O6/c1-7-23-14(21)10(8-12(19)24-16(2,3)4)11-9-17(5)15(22)18(6)13(11)20/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyZBJNVLOHFVREFE-JTQLQIEISA-N
MW340.38 g/mol
LogP0.46
Rot. Bonds5

About 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate

4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate (PubChem CID 7053184) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate
PubChem CID7053184
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC(C)(C)C)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H24N2O6/c1-7-23-14(21)10(8-12(19)24-16(2,3)4)11-9-17(5)15(22)18(6)13(11)20/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyZBJNVLOHFVREFE-JTQLQIEISA-N
XLogP0.46
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate (CID 7053184) is 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate is CCOC(=O)[C@@H](CC(=O)OC(C)(C)C)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate?
The InChIKey is ZBJNVLOHFVREFE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H24N2O6/c1-7-23-14(21)10(8-12(19)24-16(2,3)4)11-9-17(5)15(22)18(6)13(11)20/h9-10H,7-8H2,1-6H3/t10-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate?
4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate has a molecular weight of 340.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (2S)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanedioate is sourced from PubChem (CID 7053184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).