but-3-ynyl 2-acetamido-2-cyclopropylpropanoate

C12H17NO3 — CID 71879322

IUPACbut-3-ynyl 2-acetamido-2-cyclopropylpropanoate
SMILESC#CCCOC(=O)C(C)(NC(C)=O)C1CC1
InChIInChI=1S/C12H17NO3/c1-4-5-8-16-11(15)12(3,10-6-7-10)13-9(2)14/h1,10H,5-8H2,2-3H3,(H,13,14)
InChIKeyWVJOHTDKJRONFL-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.86
Rot. Bonds5

About but-3-ynyl 2-acetamido-2-cyclopropylpropanoate

but-3-ynyl 2-acetamido-2-cyclopropylpropanoate (PubChem CID 71879322) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is but-3-ynyl 2-acetamido-2-cyclopropylpropanoate.

Molecular Properties

Compound Namebut-3-ynyl 2-acetamido-2-cyclopropylpropanoate
PubChem CID71879322
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namebut-3-ynyl 2-acetamido-2-cyclopropylpropanoate
SMILESC#CCCOC(=O)C(C)(NC(C)=O)C1CC1
InChIInChI=1S/C12H17NO3/c1-4-5-8-16-11(15)12(3,10-6-7-10)13-9(2)14/h1,10H,5-8H2,2-3H3,(H,13,14)
InChIKeyWVJOHTDKJRONFL-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-acetamido-2-cyclopropylpropanoate?
The IUPAC name of but-3-ynyl 2-acetamido-2-cyclopropylpropanoate (CID 71879322) is but-3-ynyl 2-acetamido-2-cyclopropylpropanoate.
What is the SMILES notation for but-3-ynyl 2-acetamido-2-cyclopropylpropanoate?
The canonical SMILES for but-3-ynyl 2-acetamido-2-cyclopropylpropanoate is C#CCCOC(=O)C(C)(NC(C)=O)C1CC1.
What is the InChIKey of but-3-ynyl 2-acetamido-2-cyclopropylpropanoate?
The InChIKey is WVJOHTDKJRONFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-5-8-16-11(15)12(3,10-6-7-10)13-9(2)14/h1,10H,5-8H2,2-3H3,(H,13,14).
What are the key properties of but-3-ynyl 2-acetamido-2-cyclopropylpropanoate?
but-3-ynyl 2-acetamido-2-cyclopropylpropanoate has a molecular weight of 223.27 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-acetamido-2-cyclopropylpropanoate is sourced from PubChem (CID 71879322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).