methylaminomethyl 3-oxobutanoate

C6H11NO3 — CID 59862131

IUPACmethylaminomethyl 3-oxobutanoate
SMILESCNCOC(=O)CC(C)=O
InChIInChI=1S/C6H11NO3/c1-5(8)3-6(9)10-4-7-2/h7H,3-4H2,1-2H3
InChIKeyPRAYZQJGKFOMEA-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.31
Rot. Bonds4

About methylaminomethyl 3-oxobutanoate

methylaminomethyl 3-oxobutanoate (PubChem CID 59862131) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methylaminomethyl 3-oxobutanoate.

Molecular Properties

Compound Namemethylaminomethyl 3-oxobutanoate
PubChem CID59862131
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethylaminomethyl 3-oxobutanoate
SMILESCNCOC(=O)CC(C)=O
InChIInChI=1S/C6H11NO3/c1-5(8)3-6(9)10-4-7-2/h7H,3-4H2,1-2H3
InChIKeyPRAYZQJGKFOMEA-UHFFFAOYSA-N
XLogP-0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
dioxotitanium;bis(ethyl 3-oxobutanoate);propane
CID 22178912
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
methane;methoxymethyl 3-oxobutanoate
CID 158766940
3-oxobutanoyl 3-oxobutanoate
CID 18751461
benzene;ethyl 3-oxobutanoate
CID 142838221

Frequently Asked Questions

What is the IUPAC name of methylaminomethyl 3-oxobutanoate?
The IUPAC name of methylaminomethyl 3-oxobutanoate (CID 59862131) is methylaminomethyl 3-oxobutanoate.
What is the SMILES notation for methylaminomethyl 3-oxobutanoate?
The canonical SMILES for methylaminomethyl 3-oxobutanoate is CNCOC(=O)CC(C)=O.
What is the InChIKey of methylaminomethyl 3-oxobutanoate?
The InChIKey is PRAYZQJGKFOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(8)3-6(9)10-4-7-2/h7H,3-4H2,1-2H3.
What are the key properties of methylaminomethyl 3-oxobutanoate?
methylaminomethyl 3-oxobutanoate has a molecular weight of 145.16 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethyl 3-oxobutanoate is sourced from PubChem (CID 59862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).