[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate

C16H21NO5 — CID 23031372

IUPAC[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate
SMILESCC(=O)NC(C)(CCc1ccc(C#CCO)o1)COC(C)=O
InChIInChI=1S/C16H21NO5/c1-12(19)17-16(3,11-21-13(2)20)9-8-15-7-6-14(22-15)5-4-10-18/h6-7,18H,8-11H2,1-3H3,(H,17,19)
InChIKeyAPQXDLIRKSSBET-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.01
Rot. Bonds6

About [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate

[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate (PubChem CID 23031372) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate.

Molecular Properties

Compound Name[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate
PubChem CID23031372
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate
SMILESCC(=O)NC(C)(CCc1ccc(C#CCO)o1)COC(C)=O
InChIInChI=1S/C16H21NO5/c1-12(19)17-16(3,11-21-13(2)20)9-8-15-7-6-14(22-15)5-4-10-18/h6-7,18H,8-11H2,1-3H3,(H,17,19)
InChIKeyAPQXDLIRKSSBET-UHFFFAOYSA-N
XLogP1.01
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] 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 [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate?
The IUPAC name of [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate (CID 23031372) is [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate.
What is the SMILES notation for [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate?
The canonical SMILES for [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate is CC(=O)NC(C)(CCc1ccc(C#CCO)o1)COC(C)=O.
What is the InChIKey of [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate?
The InChIKey is APQXDLIRKSSBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-12(19)17-16(3,11-21-13(2)20)9-8-15-7-6-14(22-15)5-4-10-18/h6-7,18H,8-11H2,1-3H3,(H,17,19).
What are the key properties of [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate?
[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate has a molecular weight of 307.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate is sourced from PubChem (CID 23031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).