(1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione

C16H20N2O3 — CID 134831395

IUPAC(1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione
SMILESC=CC[C@H]1[C@H]2C[C@@H](C(=O)N(CC=C)C2=O)C(=O)N1CC=C
InChIInChI=1S/C16H20N2O3/c1-4-7-13-11-10-12(15(20)17(13)8-5-2)16(21)18(9-6-3)14(11)19/h4-6,11-13H,1-3,7-10H2/t11-,12-,13+/m1/s1
InChIKeyAVOZFAAACGUACI-UPJWGTAASA-N
MW288.35 g/mol
LogP1.14
Rot. Bonds6

About (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione

(1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione (PubChem CID 134831395) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione.

Molecular Properties

Compound Name(1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione
PubChem CID134831395
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione
SMILESC=CC[C@H]1[C@H]2C[C@@H](C(=O)N(CC=C)C2=O)C(=O)N1CC=C
InChIInChI=1S/C16H20N2O3/c1-4-7-13-11-10-12(15(20)17(13)8-5-2)16(21)18(9-6-3)14(11)19/h4-6,11-13H,1-3,7-10H2/t11-,12-,13+/m1/s1
InChIKeyAVOZFAAACGUACI-UPJWGTAASA-N
XLogP1.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione?
The IUPAC name of (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione (CID 134831395) is (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione.
What is the SMILES notation for (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione?
The canonical SMILES for (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione is C=CC[C@H]1[C@H]2C[C@@H](C(=O)N(CC=C)C2=O)C(=O)N1CC=C.
What is the InChIKey of (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione?
The InChIKey is AVOZFAAACGUACI-UPJWGTAASA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-7-13-11-10-12(15(20)17(13)8-5-2)16(21)18(9-6-3)14(11)19/h4-6,11-13H,1-3,7-10H2/t11-,12-,13+/m1/s1.
What are the key properties of (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione?
(1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione has a molecular weight of 288.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-3,7,8-tris(prop-2-enyl)-3,7-diazabicyclo[3.3.1]nonane-2,4,6-trione is sourced from PubChem (CID 134831395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).