4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H21NO3 — CID 65117861

IUPAC4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(O)(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H21NO3/c1-3-15(19,4-2)8-16-13(17)11-9-5-6-10(7-9)12(11)14(16)18/h5-6,9-12,19H,3-4,7-8H2,1-2H3
InChIKeyHKZQDVPWHDWAET-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.34
Rot. Bonds4

About 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 65117861) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID65117861
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC(O)(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H21NO3/c1-3-15(19,4-2)8-16-13(17)11-9-5-6-10(7-9)12(11)14(16)18/h5-6,9-12,19H,3-4,7-8H2,1-2H3
InChIKeyHKZQDVPWHDWAET-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
1-(2-ethyl-2-hydroxybutyl)pyrrolidine-2,5-dione
CID 65118107
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 65117861) is 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC(O)(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HKZQDVPWHDWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-15(19,4-2)8-16-13(17)11-9-5-6-10(7-9)12(11)14(16)18/h5-6,9-12,19H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 263.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 65117861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).