(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H17NO3 — CID 176698530

IUPAC(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CC1CCCO1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H17NO3/c16-13-11-8-3-4-9(6-8)12(11)14(17)15(13)7-10-2-1-5-18-10/h3-4,8-12H,1-2,5-7H2/t8-,9+,10?,11-,12+
InChIKeyFBJLQFSVTYAZJY-PQENDOFNSA-N
MW247.29 g/mol
LogP0.97
Rot. Bonds2

About (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 176698530) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID176698530
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CC1CCCO1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C14H17NO3/c16-13-11-8-3-4-9(6-8)12(11)14(17)15(13)7-10-2-1-5-18-10/h3-4,8-12H,1-2,5-7H2/t8-,9+,10?,11-,12+
InChIKeyFBJLQFSVTYAZJY-PQENDOFNSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 176698530) is (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1CC1CCCO1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FBJLQFSVTYAZJY-PQENDOFNSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13-11-8-3-4-9(6-8)12(11)14(17)15(13)7-10-2-1-5-18-10/h3-4,8-12H,1-2,5-7H2/t8-,9+,10?,11-,12+.
What are the key properties of (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 247.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(oxolan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 176698530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).