(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione

C16H23NO2 — CID 23636177

IUPAC(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione
SMILESC=CC[C@@H]1C(=O)[C@@H]2CC(=O)N3[C@H]1CC[C@]23CCCC
InChIInChI=1S/C16H23NO2/c1-3-5-8-16-9-7-13-11(6-4-2)15(19)12(16)10-14(18)17(13)16/h4,11-13H,2-3,5-10H2,1H3/t11-,12-,13-,16+/m0/s1
InChIKeyVLWYZYQROWFECP-WFGGJUAMSA-N
MW261.36 g/mol
LogP2.70
Rot. Bonds5

About (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione

(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione (PubChem CID 23636177) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione.

Molecular Properties

Compound Name(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione
PubChem CID23636177
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione
SMILESC=CC[C@@H]1C(=O)[C@@H]2CC(=O)N3[C@H]1CC[C@]23CCCC
InChIInChI=1S/C16H23NO2/c1-3-5-8-16-9-7-13-11(6-4-2)15(19)12(16)10-14(18)17(13)16/h4,11-13H,2-3,5-10H2,1H3/t11-,12-,13-,16+/m0/s1
InChIKeyVLWYZYQROWFECP-WFGGJUAMSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione?
The IUPAC name of (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione (CID 23636177) is (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione.
What is the SMILES notation for (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione?
The canonical SMILES for (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione is C=CC[C@@H]1C(=O)[C@@H]2CC(=O)N3[C@H]1CC[C@]23CCCC.
What is the InChIKey of (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione?
The InChIKey is VLWYZYQROWFECP-WFGGJUAMSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-5-8-16-9-7-13-11(6-4-2)15(19)12(16)10-14(18)17(13)16/h4,11-13H,2-3,5-10H2,1H3/t11-,12-,13-,16+/m0/s1.
What are the key properties of (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione?
(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione has a molecular weight of 261.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione is sourced from PubChem (CID 23636177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).