ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid

C11H19F3N2O5 — CID 87410280

IUPACethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(CCN)C(=O)CNC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O3.C2HF3O2/c1-3-14-9(13)7(4-5-10)8(12)6-11-2;3-2(4,5)1(6)7/h7,11H,3-6,10H2,1-2H3;(H,6,7)
InChIKeyXDLKTVKQRWIGSO-UHFFFAOYSA-N
MW316.28 g/mol
LogP-0.06
Rot. Bonds7

About ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid

ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 87410280) has the molecular formula C11H19F3N2O5 and a molecular weight of 316.28 g/mol. Its IUPAC name is ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid
PubChem CID87410280
Molecular FormulaC11H19F3N2O5
Molecular Weight316.28 g/mol
Exact Mass316.12
IUPAC Nameethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(CCN)C(=O)CNC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O3.C2HF3O2/c1-3-14-9(13)7(4-5-10)8(12)6-11-2;3-2(4,5)1(6)7/h7,11H,3-6,10H2,1-2H3;(H,6,7)
InChIKeyXDLKTVKQRWIGSO-UHFFFAOYSA-N
XLogP-0.06
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
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dodecan-1-amine;2,2,2-trifluoroacetic acid
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diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
ethyl N-(2-aminoethyl)-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 87130668
1-amino-5-methylhexan-3-ol;2,2,2-trifluoroacetic acid
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2-aminoethyl N-ethylcarbamate;2,2,2-trifluoroacetic acid
CID 146459167
nonan-2-amine;2,2,2-trifluoroacetic acid
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CID 40557744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid (CID 87410280) is ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid is CCOC(=O)C(CCN)C(=O)CNC.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is XDLKTVKQRWIGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3.C2HF3O2/c1-3-14-9(13)7(4-5-10)8(12)6-11-2;3-2(4,5)1(6)7/h7,11H,3-6,10H2,1-2H3;(H,6,7).
What are the key properties of ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid?
ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 316.28 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethyl)-4-(methylamino)-3-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87410280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).