3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H15NO4 — CID 64836089

IUPAC3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CCOc1cccc(C#CCO)c1
InChIInChI=1S/C16H15NO4/c18-7-2-4-11-3-1-5-12(9-11)21-8-6-17-15(19)13-10-14(13)16(17)20/h1,3,5,9,13-14,18H,6-8,10H2
InChIKeyAKLDTHLQWZWDOE-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.41
Rot. Bonds4

About 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836089) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836089
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CCOc1cccc(C#CCO)c1
InChIInChI=1S/C16H15NO4/c18-7-2-4-11-3-1-5-12(9-11)21-8-6-17-15(19)13-10-14(13)16(17)20/h1,3,5,9,13-14,18H,6-8,10H2
InChIKeyAKLDTHLQWZWDOE-UHFFFAOYSA-N
XLogP0.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.41
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-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839
3-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913130
3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 63623569
3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 61032116
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834885
3-[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 62383394
3-[3-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 63865200
3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 54974967
3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 62990503
4-[2-[3-(4-hydroxybut-1-ynyl)phenoxy]ethyl]morpholin-3-one
CID 79468596
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836089) is 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CCOc1cccc(C#CCO)c1.
What is the InChIKey of 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is AKLDTHLQWZWDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-7-2-4-11-3-1-5-12(9-11)21-8-6-17-15(19)13-10-14(13)16(17)20/h1,3,5,9,13-14,18H,6-8,10H2.
What are the key properties of 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 285.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).