acetyl 2-(but-2-ynylamino)acetate

C8H11NO3 — CID 88545045

IUPACacetyl 2-(but-2-ynylamino)acetate
SMILESCC#CCNCC(=O)OC(C)=O
InChIInChI=1S/C8H11NO3/c1-3-4-5-9-6-8(11)12-7(2)10/h9H,5-6H2,1-2H3
InChIKeyPCTDALYVRRWFRF-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.31
Rot. Bonds3

About acetyl 2-(but-2-ynylamino)acetate

acetyl 2-(but-2-ynylamino)acetate (PubChem CID 88545045) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is acetyl 2-(but-2-ynylamino)acetate.

Molecular Properties

Compound Nameacetyl 2-(but-2-ynylamino)acetate
PubChem CID88545045
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameacetyl 2-(but-2-ynylamino)acetate
SMILESCC#CCNCC(=O)OC(C)=O
InChIInChI=1S/C8H11NO3/c1-3-4-5-9-6-8(11)12-7(2)10/h9H,5-6H2,1-2H3
InChIKeyPCTDALYVRRWFRF-UHFFFAOYSA-N
XLogP-0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetyl 2-(but-2-ynylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(but-2-ynylamino)acetate?
The IUPAC name of acetyl 2-(but-2-ynylamino)acetate (CID 88545045) is acetyl 2-(but-2-ynylamino)acetate.
What is the SMILES notation for acetyl 2-(but-2-ynylamino)acetate?
The canonical SMILES for acetyl 2-(but-2-ynylamino)acetate is CC#CCNCC(=O)OC(C)=O.
What is the InChIKey of acetyl 2-(but-2-ynylamino)acetate?
The InChIKey is PCTDALYVRRWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-4-5-9-6-8(11)12-7(2)10/h9H,5-6H2,1-2H3.
What are the key properties of acetyl 2-(but-2-ynylamino)acetate?
acetyl 2-(but-2-ynylamino)acetate has a molecular weight of 169.18 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(but-2-ynylamino)acetate is sourced from PubChem (CID 88545045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).