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'}

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Related Compounds

3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231
3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689780
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
4-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81219215
7-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096592
5-[(dimethylamino)methyl]-1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 66057230
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrimidin-4-one
CID 63770101
4-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55038607
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-6-methylpyridazin-3-one
CID 62924092
4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 63159381
4-[5-(2-cyclobutylethoxymethyl)thiophen-3-yl]but-3-yn-1-ol
CID 106203831

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).