methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate

C12H13NO7 — CID 82018758

IUPACmethyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate
SMILESCOC(=O)CNc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2
InChIInChI=1S/C12H13NO7/c1-12(2)19-6-4-7(13-5-8(14)17-3)18-10(15)9(6)11(16)20-12/h4,13H,5H2,1-3H3
InChIKeyNHEBUZKZJCTHKB-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.51
Rot. Bonds3

About methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate

methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate (PubChem CID 82018758) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate
PubChem CID82018758
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Namemethyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate
SMILESCOC(=O)CNc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2
InChIInChI=1S/C12H13NO7/c1-12(2)19-6-4-7(13-5-8(14)17-3)18-10(15)9(6)11(16)20-12/h4,13H,5H2,1-3H3
InChIKeyNHEBUZKZJCTHKB-UHFFFAOYSA-N
XLogP0.51
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate?
The IUPAC name of methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate (CID 82018758) is methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate is COC(=O)CNc1cc2c(c(=O)o1)C(=O)OC(C)(C)O2.
What is the InChIKey of methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate?
The InChIKey is NHEBUZKZJCTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-12(2)19-6-4-7(13-5-8(14)17-3)18-10(15)9(6)11(16)20-12/h4,13H,5H2,1-3H3.
What are the key properties of methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate?
methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate has a molecular weight of 283.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-4,5-dioxopyrano[4,3-d][1,3]dioxin-7-yl)amino]acetate is sourced from PubChem (CID 82018758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).