3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C15H15NO4S — CID 102690045

IUPAC3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1Cc1cc(C#CCCO)cs1
InChIInChI=1S/C15H15NO4S/c17-6-2-1-3-10-7-11(21-9-10)8-16-14(18)12-4-5-13(20-12)15(16)19/h7,9,12-13,17H,2,4-6,8H2
InChIKeyMUMICCAPQCFTGN-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.90
Rot. Bonds3

About 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690045) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690045
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1Cc1cc(C#CCCO)cs1
InChIInChI=1S/C15H15NO4S/c17-6-2-1-3-10-7-11(21-9-10)8-16-14(18)12-4-5-13(20-12)15(16)19/h7,9,12-13,17H,2,4-6,8H2
InChIKeyMUMICCAPQCFTGN-UHFFFAOYSA-N
XLogP0.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione 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 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690045) is 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1Cc1cc(C#CCCO)cs1.
What is the InChIKey of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MUMICCAPQCFTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-6-2-1-3-10-7-11(21-9-10)8-16-14(18)12-4-5-13(20-12)15(16)19/h7,9,12-13,17H,2,4-6,8H2.
What are the key properties of 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 305.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).