3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one

C15H21NO — CID 176528728

IUPAC3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one
SMILESC=C(C(C)=O)C1C=C=C(N)[C@H]2CC(CC)[C@H]2C1
InChIInChI=1S/C15H21NO/c1-4-11-7-14-13(11)8-12(5-6-15(14)16)9(2)10(3)17/h5,11-14H,2,4,7-8,16H2,1,3H3/t11?,12?,13-,14+/m1/s1
InChIKeyWTHCTGQUPQTZJW-PQAZSJQKSA-N
MW231.34 g/mol
LogP2.81
Rot. Bonds3

About 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one

3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one (PubChem CID 176528728) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one
PubChem CID176528728
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one
SMILESC=C(C(C)=O)C1C=C=C(N)[C@H]2CC(CC)[C@H]2C1
InChIInChI=1S/C15H21NO/c1-4-11-7-14-13(11)8-12(5-6-15(14)16)9(2)10(3)17/h5,11-14H,2,4,7-8,16H2,1,3H3/t11?,12?,13-,14+/m1/s1
InChIKeyWTHCTGQUPQTZJW-PQAZSJQKSA-N
XLogP2.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one?
The IUPAC name of 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one (CID 176528728) is 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one.
What is the SMILES notation for 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one?
The canonical SMILES for 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one is C=C(C(C)=O)C1C=C=C(N)[C@H]2CC(CC)[C@H]2C1.
What is the InChIKey of 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one?
The InChIKey is WTHCTGQUPQTZJW-PQAZSJQKSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-11-7-14-13(11)8-12(5-6-15(14)16)9(2)10(3)17/h5,11-14H,2,4,7-8,16H2,1,3H3/t11?,12?,13-,14+/m1/s1.
What are the key properties of 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one?
3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one has a molecular weight of 231.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,7S)-6-amino-9-ethyl-3-bicyclo[5.2.0]nona-4,5-dienyl]but-3-en-2-one is sourced from PubChem (CID 176528728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).