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

C13H18N2O2 — CID 171984104

IUPAC(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H18N2O2/c14-5-1-2-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,1-2,5-7,14H2/t8-,9+,10-,11+
InChIKeyTYZSXIVYARGJPT-DTIDVZRVSA-N
MW234.30 g/mol
LogP0.53
Rot. Bonds4

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

(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 171984104) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID171984104
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H18N2O2/c14-5-1-2-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,1-2,5-7,14H2/t8-,9+,10-,11+
InChIKeyTYZSXIVYARGJPT-DTIDVZRVSA-N
XLogP0.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 171984104) is (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is NCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TYZSXIVYARGJPT-DTIDVZRVSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-5-1-2-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,1-2,5-7,14H2/t8-,9+,10-,11+.
What are the key properties of (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 234.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 171984104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).