methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate

C13H13NO7 — CID 171896430

IUPACmethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C13H13NO7/c1-20-10(16)5-9(15)11(17)6-2-3-8-7(4-6)12(18)21-13(19)14-8/h2-4,9,11,15,17H,5H2,1H3,(H,14,19)
InChIKeyCOAYVIPHKXNCPX-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.56
Rot. Bonds4

About methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate

methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate (PubChem CID 171896430) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
PubChem CID171896430
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Namemethyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C13H13NO7/c1-20-10(16)5-9(15)11(17)6-2-3-8-7(4-6)12(18)21-13(19)14-8/h2-4,9,11,15,17H,5H2,1H3,(H,14,19)
InChIKeyCOAYVIPHKXNCPX-UHFFFAOYSA-N
XLogP-0.56
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate with MolForge

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Related Compounds

methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
CID 171896381
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanamide
CID 171869003
methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
CID 171895820
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
CID 171871070
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
CID 63109421
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
6-(2-methoxyethylsulfanyl)-1H-3,1-benzoxazine-2,4-dione
CID 139667728

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate (CID 171896430) is methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate?
The InChIKey is COAYVIPHKXNCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c1-20-10(16)5-9(15)11(17)6-2-3-8-7(4-6)12(18)21-13(19)14-8/h2-4,9,11,15,17H,5H2,1H3,(H,14,19).
What are the key properties of methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate?
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate has a molecular weight of 295.25 g/mol, XLogP of -0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).