ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid

C9H15NO5 — CID 168928114

IUPACethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid
SMILESCC.CNC1CC(C(=O)O)C(=O)OC1=O
InChIInChI=1S/C7H9NO5.C2H6/c1-8-4-2-3(5(9)10)6(11)13-7(4)12;1-2/h3-4,8H,2H2,1H3,(H,9,10);1-2H3
InChIKeyWBABCRJDWHGZOJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.23
Rot. Bonds2

About ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid

ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid (PubChem CID 168928114) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid.

Molecular Properties

Compound Nameethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid
PubChem CID168928114
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid
SMILESCC.CNC1CC(C(=O)O)C(=O)OC1=O
InChIInChI=1S/C7H9NO5.C2H6/c1-8-4-2-3(5(9)10)6(11)13-7(4)12;1-2/h3-4,8H,2H2,1H3,(H,9,10);1-2H3
InChIKeyWBABCRJDWHGZOJ-UHFFFAOYSA-N
XLogP-0.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-5-methyl-2-oxooxolane-3-carboxylic acid
CID 129375031
5-methylidene-2-oxooxolane-3-carboxylic acid
CID 102363919
(3R)-5-(hydroxymethyl)-3-(methylamino)oxolan-2-one
CID 163712625
2,4-dioxo-3-oxabicyclo[3.2.1]octane-6-carboxylic acid
CID 21293238
8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
CID 87483610
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(5S)-5-(acetyloxymethyl)-2-oxooxolane-3-carboxylic acid
CID 10856544
4-(methylamino)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 23519419
6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
CID 24972839
(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 167239882
(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 11041716
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444

Frequently Asked Questions

What is the IUPAC name of ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid?
The IUPAC name of ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid (CID 168928114) is ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid.
What is the SMILES notation for ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid?
The canonical SMILES for ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid is CC.CNC1CC(C(=O)O)C(=O)OC1=O.
What is the InChIKey of ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid?
The InChIKey is WBABCRJDWHGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5.C2H6/c1-8-4-2-3(5(9)10)6(11)13-7(4)12;1-2/h3-4,8H,2H2,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid?
ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(methylamino)-2,6-dioxooxane-3-carboxylic acid is sourced from PubChem (CID 168928114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).