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

C16H15NO4 — CID 102690036

IUPAC3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ccccc1C#CCCO
InChIInChI=1S/C16H15NO4/c18-10-4-3-6-11-5-1-2-7-12(11)17-15(19)13-8-9-14(21-13)16(17)20/h1-2,5,7,13-14,18H,4,8-10H2
InChIKeyDBQLUMLXLJFJLL-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.84
Rot. Bonds2

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

3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690036) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690036
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(O2)C(=O)N1c1ccccc1C#CCCO
InChIInChI=1S/C16H15NO4/c18-10-4-3-6-11-5-1-2-7-12(11)17-15(19)13-8-9-14(21-13)16(17)20/h1-2,5,7,13-14,18H,4,8-10H2
InChIKeyDBQLUMLXLJFJLL-UHFFFAOYSA-N
XLogP0.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836768
1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
CID 60813162
3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690035
1-[2-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60813661
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690045
2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid
CID 102689371
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500812
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 61036688
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690064
1-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 60813659
N-[2-(4-hydroxybut-1-ynyl)phenyl]morpholine-4-sulfonamide
CID 60814266

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690036) is 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(O2)C(=O)N1c1ccccc1C#CCCO.
What is the InChIKey of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DBQLUMLXLJFJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-10-4-3-6-11-5-1-2-7-12(11)17-15(19)13-8-9-14(21-13)16(17)20/h1-2,5,7,13-14,18H,4,8-10H2.
What are the key properties of 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 285.30 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxybut-1-ynyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).