methyl 2-(methylamino)-3,4-dioxopentanoate

C7H11NO4 — CID 123443611

IUPACmethyl 2-(methylamino)-3,4-dioxopentanoate
SMILESCNC(C(=O)OC)C(=O)C(C)=O
InChIInChI=1S/C7H11NO4/c1-4(9)6(10)5(8-2)7(11)12-3/h5,8H,1-3H3
InChIKeyCDVBMPQGTLHTAI-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.09
Rot. Bonds4

About methyl 2-(methylamino)-3,4-dioxopentanoate

methyl 2-(methylamino)-3,4-dioxopentanoate (PubChem CID 123443611) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl 2-(methylamino)-3,4-dioxopentanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3,4-dioxopentanoate
PubChem CID123443611
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl 2-(methylamino)-3,4-dioxopentanoate
SMILESCNC(C(=O)OC)C(=O)C(C)=O
InChIInChI=1S/C7H11NO4/c1-4(9)6(10)5(8-2)7(11)12-3/h5,8H,1-3H3
InChIKeyCDVBMPQGTLHTAI-UHFFFAOYSA-N
XLogP-1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(methylamino)propanedioate;ethane
CID 143043774
methyl (2R)-2,3-bis(methylamino)-3-oxopropanoate
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methyl (3R)-2-amino-3-methoxybutanoate
CID 87094409
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
bismuthane;methyl acetate
CID 174537209
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CID 91206663
methyl (2S,3R)-3-hydroxy-2-(methylamino)butanoate
CID 11615188
1,1-diaminobutane-2,3-dione
CID 174747783
acetic acid;methyl 2,2-diaminoacetate
CID 175261115
methyl (2S)-2-amino-3-oxobutanoate
CID 20728075

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3,4-dioxopentanoate?
The IUPAC name of methyl 2-(methylamino)-3,4-dioxopentanoate (CID 123443611) is methyl 2-(methylamino)-3,4-dioxopentanoate.
What is the SMILES notation for methyl 2-(methylamino)-3,4-dioxopentanoate?
The canonical SMILES for methyl 2-(methylamino)-3,4-dioxopentanoate is CNC(C(=O)OC)C(=O)C(C)=O.
What is the InChIKey of methyl 2-(methylamino)-3,4-dioxopentanoate?
The InChIKey is CDVBMPQGTLHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(9)6(10)5(8-2)7(11)12-3/h5,8H,1-3H3.
What are the key properties of methyl 2-(methylamino)-3,4-dioxopentanoate?
methyl 2-(methylamino)-3,4-dioxopentanoate has a molecular weight of 173.17 g/mol, XLogP of -1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3,4-dioxopentanoate is sourced from PubChem (CID 123443611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).