ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid

C11H19F3N2O5 — CID 87410282

IUPACethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCCNC(=O)CNC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O3.C2HF3O2/c1-3-14-9(13)5-4-6-11-8(12)7-10-2;3-2(4,5)1(6)7/h10H,3-7H2,1-2H3,(H,11,12);(H,6,7)
InChIKeyAUXNVLYSJRJLCQ-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.30
Rot. Bonds7

About ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid

ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid (PubChem CID 87410282) has the molecular formula C11H19F3N2O5 and a molecular weight of 316.28 g/mol. Its IUPAC name is ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
PubChem CID87410282
Molecular FormulaC11H19F3N2O5
Molecular Weight316.28 g/mol
Exact Mass316.12
IUPAC Nameethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCCNC(=O)CNC.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O3.C2HF3O2/c1-3-14-9(13)5-4-6-11-8(12)7-10-2;3-2(4,5)1(6)7/h10H,3-7H2,1-2H3,(H,11,12);(H,6,7)
InChIKeyAUXNVLYSJRJLCQ-UHFFFAOYSA-N
XLogP0.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid (CID 87410282) is ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CCCNC(=O)CNC.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is AUXNVLYSJRJLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3.C2HF3O2/c1-3-14-9(13)5-4-6-11-8(12)7-10-2;3-2(4,5)1(6)7/h10H,3-7H2,1-2H3,(H,11,12);(H,6,7).
What are the key properties of ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid?
ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 316.28 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(methylamino)acetyl]amino]butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87410282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).