methyl 2-methyl-4-(methylamino)-4-oxobutanoate

C7H13NO3 — CID 18739987

IUPACmethyl 2-methyl-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(C)C(=O)OC
InChIInChI=1S/C7H13NO3/c1-5(7(10)11-3)4-6(9)8-2/h5H,4H2,1-3H3,(H,8,9)
InChIKeyBJNAUXOXHWXKQQ-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.07
Rot. Bonds3

About methyl 2-methyl-4-(methylamino)-4-oxobutanoate

methyl 2-methyl-4-(methylamino)-4-oxobutanoate (PubChem CID 18739987) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is methyl 2-methyl-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(methylamino)-4-oxobutanoate
PubChem CID18739987
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Namemethyl 2-methyl-4-(methylamino)-4-oxobutanoate
SMILESCNC(=O)CC(C)C(=O)OC
InChIInChI=1S/C7H13NO3/c1-5(7(10)11-3)4-6(9)8-2/h5H,4H2,1-3H3,(H,8,9)
InChIKeyBJNAUXOXHWXKQQ-UHFFFAOYSA-N
XLogP-0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Oxo-pyrrolidine-3-carboxylic acid methyl ester
CID 13118117
Butanoic acid, 4-(methylamino)-4-oxo-, methyl ester
CID 111578
Ethyl 4-(butylamino)-3-methyl-4-oxobutanoate
CID 10584789
Methyl 4-(butylamino)-2-methyl-4-oxobutanoate
CID 15757775
methyl (2R)-4-(butylamino)-2-methyl-4-oxobutanoate
CID 15757776
Methyl 3-methyl-4-(methylamino)-4-oxobutanoate
CID 18739988
Methyl 4-(ethylamino)-4-oxobutanoate
CID 19763736
Methyl 2-(2-oxoazetidin-3-yl)acetate
CID 20405288
3-Methyl-4-(methylamino)-4-oxobutanoate
CID 20586485
3-Methyl-4-(methylamino)-4-oxobutanoic acid
CID 20586486
2-Methyl-4-(methylamino)-4-oxobutanoate
CID 20617095
2-Methyl-4-(methylamino)-4-oxobutanoic acid
CID 20617096

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(methylamino)-4-oxobutanoate?
The IUPAC name of methyl 2-methyl-4-(methylamino)-4-oxobutanoate (CID 18739987) is methyl 2-methyl-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 2-methyl-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for methyl 2-methyl-4-(methylamino)-4-oxobutanoate is CNC(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-(methylamino)-4-oxobutanoate?
The InChIKey is BJNAUXOXHWXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(7(10)11-3)4-6(9)8-2/h5H,4H2,1-3H3,(H,8,9).
What are the key properties of methyl 2-methyl-4-(methylamino)-4-oxobutanoate?
methyl 2-methyl-4-(methylamino)-4-oxobutanoate has a molecular weight of 159.18 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 18739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).