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

C8H15NO3 — CID 158257207

IUPACethene;methyl 2-(methylamino)-4-oxobutanoate
SMILESC=C.CNC(CC=O)C(=O)OC
InChIInChI=1S/C6H11NO3.C2H4/c1-7-5(3-4-8)6(9)10-2;1-2/h4-5,7H,3H2,1-2H3;1-2H2
InChIKeyGHKTZACSJPFDSS-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.14
Rot. Bonds4

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

ethene;methyl 2-(methylamino)-4-oxobutanoate (PubChem CID 158257207) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethene;methyl 2-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethene;methyl 2-(methylamino)-4-oxobutanoate
PubChem CID158257207
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethene;methyl 2-(methylamino)-4-oxobutanoate
SMILESC=C.CNC(CC=O)C(=O)OC
InChIInChI=1S/C6H11NO3.C2H4/c1-7-5(3-4-8)6(9)10-2;1-2/h4-5,7H,3H2,1-2H3;1-2H2
InChIKeyGHKTZACSJPFDSS-UHFFFAOYSA-N
XLogP0.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
2-(methylamino)-4-oxobutanamide
CID 130181448
CID 88890961
CID 88890961
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
ethane;methyl 3-amino-2-(methylamino)propanoate
CID 142001160
methyl (2R)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174668747
methyl 2-bromo-4-oxobutanoate
CID 141401171
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
3-(methylamino)-4-methyliminopentanal
CID 118963322
methyl 2-[2,3-bis(methylamino)propanoylamino]-3-(methylamino)propanoate
CID 58669432

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 2-(methylamino)-4-oxobutanoate?
The IUPAC name of ethene;methyl 2-(methylamino)-4-oxobutanoate (CID 158257207) is ethene;methyl 2-(methylamino)-4-oxobutanoate.
What is the SMILES notation for ethene;methyl 2-(methylamino)-4-oxobutanoate?
The canonical SMILES for ethene;methyl 2-(methylamino)-4-oxobutanoate is C=C.CNC(CC=O)C(=O)OC.
What is the InChIKey of ethene;methyl 2-(methylamino)-4-oxobutanoate?
The InChIKey is GHKTZACSJPFDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3.C2H4/c1-7-5(3-4-8)6(9)10-2;1-2/h4-5,7H,3H2,1-2H3;1-2H2.
What are the key properties of ethene;methyl 2-(methylamino)-4-oxobutanoate?
ethene;methyl 2-(methylamino)-4-oxobutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 2-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 158257207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).