(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C13H15NO4 — CID 101467384

IUPAC(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C(=O)O1
InChIInChI=1S/C13H15NO4/c1-13(2,3)14-10(15)8-6-4-5-7(18-12(6)17)9(8)11(14)16/h4-9H,1-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyJNBTULPCAIJMSN-RYPBNFRJSA-N
MW249.27 g/mol
LogP0.50
Rot. Bonds

About (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 101467384) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID101467384
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C(=O)O1
InChIInChI=1S/C13H15NO4/c1-13(2,3)14-10(15)8-6-4-5-7(18-12(6)17)9(8)11(14)16/h4-9H,1-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyJNBTULPCAIJMSN-RYPBNFRJSA-N
XLogP0.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-Hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 85344783
(1R,2S,6R,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10955182
(1S,2R,6R,7S)-1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 10959828
(1R,2R,6S,7R)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 15781229
(1S,2S,6S,7S)-1,11-dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 23246566
1,11-Dibromo-4-ethyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 74027904
(1S,2R,6S,7S)-1-hydroxy-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101051178
(1S,2S,6R,7R)-4-methyl-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylic acid
CID 101124330
(1R,2R,6S,7S)-4-methyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 101467383

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 101467384) is (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C(=O)O1.
What is the InChIKey of (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is JNBTULPCAIJMSN-RYPBNFRJSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,3)14-10(15)8-6-4-5-7(18-12(6)17)9(8)11(14)16/h4-9H,1-3H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 249.27 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-tert-butyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 101467384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).