methyl 2-(but-2-ynoylamino)acetate

C7H9NO3 — CID 106741324

IUPACmethyl 2-(but-2-ynoylamino)acetate
SMILESCC#CC(=O)NCC(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-4-6(9)8-5-7(10)11-2/h5H2,1-2H3,(H,8,9)
InChIKeyKLHLAGZUHJRSJW-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.70
Rot. Bonds2

About methyl 2-(but-2-ynoylamino)acetate

methyl 2-(but-2-ynoylamino)acetate (PubChem CID 106741324) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is methyl 2-(but-2-ynoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(but-2-ynoylamino)acetate
PubChem CID106741324
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Namemethyl 2-(but-2-ynoylamino)acetate
SMILESCC#CC(=O)NCC(=O)OC
InChIInChI=1S/C7H9NO3/c1-3-4-6(9)8-5-7(10)11-2/h5H2,1-2H3,(H,8,9)
InChIKeyKLHLAGZUHJRSJW-UHFFFAOYSA-N
XLogP-0.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethyloxalylglycine
CID 560326
Ethyl acetamidoacetate
CID 74702
Methyl 2-acetamidoacetate
CID 517966
Methyl (propionylamino)acetate
CID 533879
Isobutyrylglycine, methyl ester
CID 4467317
Methyl 2-(2-Aminoacetamido)Acetate
CID 3248350
(S)-Methyl 2-acetamidopropanoate
CID 6951030
Methyl 2-acetamidopropanoate
CID 520278
(R)-Methyl 2-acetamidopropanoate
CID 6951031
Methyl 2-((prop-2-yn-1-yl)amino)acetate
CID 28563244
Ethyl 2-propanamidoacetate
CID 3320103
Butyl N-acetylglycinate
CID 75970

Frequently Asked Questions

What is the IUPAC name of methyl 2-(but-2-ynoylamino)acetate?
The IUPAC name of methyl 2-(but-2-ynoylamino)acetate (CID 106741324) is methyl 2-(but-2-ynoylamino)acetate.
What is the SMILES notation for methyl 2-(but-2-ynoylamino)acetate?
The canonical SMILES for methyl 2-(but-2-ynoylamino)acetate is CC#CC(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-(but-2-ynoylamino)acetate?
The InChIKey is KLHLAGZUHJRSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-4-6(9)8-5-7(10)11-2/h5H2,1-2H3,(H,8,9).
What are the key properties of methyl 2-(but-2-ynoylamino)acetate?
methyl 2-(but-2-ynoylamino)acetate has a molecular weight of 155.15 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-2-ynoylamino)acetate is sourced from PubChem (CID 106741324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).