(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one

C16H25NO — CID 23636176

IUPAC(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
SMILESC=CC[C@@H]1C(=O)[C@@H]2CCN3[C@H]1CC[C@]23CCCC
InChIInChI=1S/C16H25NO/c1-3-5-9-16-10-7-14-12(6-4-2)15(18)13(16)8-11-17(14)16/h4,12-14H,2-3,5-11H2,1H3/t12-,13-,14-,16+/m0/s1
InChIKeyPXCOQTRQJXXINY-RZLSGREXSA-N
MW247.38 g/mol
LogP3.17
Rot. Bonds5

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

(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one (PubChem CID 23636176) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one.

Molecular Properties

Compound Name(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
PubChem CID23636176
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
SMILESC=CC[C@@H]1C(=O)[C@@H]2CCN3[C@H]1CC[C@]23CCCC
InChIInChI=1S/C16H25NO/c1-3-5-9-16-10-7-14-12(6-4-2)15(18)13(16)8-11-17(14)16/h4,12-14H,2-3,5-11H2,1H3/t12-,13-,14-,16+/m0/s1
InChIKeyPXCOQTRQJXXINY-RZLSGREXSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one with MolForge

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Related Compounds

(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
(1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one
CID 23634565
(1S,2R,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
CID 23634569
(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione
CID 23636177
(1S,2R,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decane-3,6-dione
CID 23636281
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)oct-7-en-1-one
CID 107008376
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
CID 112680668
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)hex-5-en-1-one
CID 112680752
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 112680756
(1R,2S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 125484860
(1R,2R,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 125484861

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]decan-3-one?
The IUPAC name of (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one (CID 23636176) is (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one.
What is the SMILES notation for (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one?
The canonical SMILES for (1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one is C=CC[C@@H]1C(=O)[C@@H]2CCN3[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]decan-3-one?
The InChIKey is PXCOQTRQJXXINY-RZLSGREXSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-5-9-16-10-7-14-12(6-4-2)15(18)13(16)8-11-17(14)16/h4,12-14H,2-3,5-11H2,1H3/t12-,13-,14-,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]decan-3-one?
(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one has a molecular weight of 247.38 g/mol, XLogP of 3.17, 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]decan-3-one is sourced from PubChem (CID 23636176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).