ethyl 2-oxoacetate;N-methylmethanamine

C6H13NO3 — CID 162730007

IUPACethyl 2-oxoacetate;N-methylmethanamine
SMILESCCOC(=O)C=O.CNC
InChIInChI=1S/C4H6O3.C2H7N/c1-2-7-4(6)3-5;1-3-2/h3H,2H2,1H3;3H,1-2H3
InChIKeyKISFVJLGGVHZRO-UHFFFAOYSA-N
MW147.17 g/mol
LogP-0.42
Rot. Bonds2

About ethyl 2-oxoacetate;N-methylmethanamine

ethyl 2-oxoacetate;N-methylmethanamine (PubChem CID 162730007) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is ethyl 2-oxoacetate;N-methylmethanamine.

Molecular Properties

Compound Nameethyl 2-oxoacetate;N-methylmethanamine
PubChem CID162730007
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Nameethyl 2-oxoacetate;N-methylmethanamine
SMILESCCOC(=O)C=O.CNC
InChIInChI=1S/C4H6O3.C2H7N/c1-2-7-4(6)3-5;1-3-2/h3H,2H2,1H3;3H,1-2H3
InChIKeyKISFVJLGGVHZRO-UHFFFAOYSA-N
XLogP-0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxoacetate;palladium;hydrate
CID 174594654
ethanol;ethyl 2-oxoacetate
CID 160797373
butane;bis(carbamothioic S-acid);ethyl 2-oxoacetate
CID 173131860
cyclohexanone;ethyl 2-oxoacetate
CID 88772549
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
(2-ethoxy-2-oxoethylidene)rhodium
CID 135017037
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-3-formamidoprop-2-enoate
CID 55288302
ethyl 3-(methylamino)prop-2-enoate;rubidium(1+)
CID 59119332
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
1-O-ethyl 4-O-methyl (E)-2,3-dideuteriobut-2-enedioate
CID 138978817
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxoacetate;N-methylmethanamine?
The IUPAC name of ethyl 2-oxoacetate;N-methylmethanamine (CID 162730007) is ethyl 2-oxoacetate;N-methylmethanamine.
What is the SMILES notation for ethyl 2-oxoacetate;N-methylmethanamine?
The canonical SMILES for ethyl 2-oxoacetate;N-methylmethanamine is CCOC(=O)C=O.CNC.
What is the InChIKey of ethyl 2-oxoacetate;N-methylmethanamine?
The InChIKey is KISFVJLGGVHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H7N/c1-2-7-4(6)3-5;1-3-2/h3H,2H2,1H3;3H,1-2H3.
What are the key properties of ethyl 2-oxoacetate;N-methylmethanamine?
ethyl 2-oxoacetate;N-methylmethanamine has a molecular weight of 147.17 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxoacetate;N-methylmethanamine is sourced from PubChem (CID 162730007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).