ethyl 2-(methylamino)-4-oxobutanoate

C7H13NO3 — CID 145228105

IUPACethyl 2-(methylamino)-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)NC
InChIInChI=1S/C7H13NO3/c1-3-11-7(10)6(8-2)4-5-9/h5-6,8H,3-4H2,1-2H3
InChIKeyBAFKXKUOFQFWRV-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.27
Rot. Bonds5

About ethyl 2-(methylamino)-4-oxobutanoate

ethyl 2-(methylamino)-4-oxobutanoate (PubChem CID 145228105) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-oxobutanoate
PubChem CID145228105
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl 2-(methylamino)-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)NC
InChIInChI=1S/C7H13NO3/c1-3-11-7(10)6(8-2)4-5-9/h5-6,8H,3-4H2,1-2H3
InChIKeyBAFKXKUOFQFWRV-UHFFFAOYSA-N
XLogP-0.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207
2-(methylamino)-4-oxobutanamide
CID 130181448
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 13313510
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethyl (2S)-2-amino-4-oxobutanoate
CID 174339605
ethyl 2-hydroxy-4-oxobutanoate
CID 78382664
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
ethyl 3-(1-ethoxypropan-2-yloxy)-2-(methylamino)propanoate
CID 103489818
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007
ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate
CID 102722829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-oxobutanoate?
The IUPAC name of ethyl 2-(methylamino)-4-oxobutanoate (CID 145228105) is ethyl 2-(methylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-oxobutanoate is CCOC(=O)C(CC=O)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-oxobutanoate?
The InChIKey is BAFKXKUOFQFWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-11-7(10)6(8-2)4-5-9/h5-6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)-4-oxobutanoate?
ethyl 2-(methylamino)-4-oxobutanoate has a molecular weight of 159.18 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 145228105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).