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

C13H21NO — CID 23634565

IUPAC(1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one
SMILESCCCC[C@@]12CC[C@H]3CC(=O)[C@@H]1CCN32
InChIInChI=1S/C13H21NO/c1-2-3-6-13-7-4-10-9-12(15)11(13)5-8-14(10)13/h10-11H,2-9H2,1H3/t10-,11-,13+/m0/s1
InChIKeyANEDSGFPDXAFRN-GMXVVIOVSA-N
MW207.32 g/mol
LogP2.37
Rot. Bonds3

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

(1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one (PubChem CID 23634565) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one.

Molecular Properties

Compound Name(1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one
PubChem CID23634565
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one
SMILESCCCC[C@@]12CC[C@H]3CC(=O)[C@@H]1CCN32
InChIInChI=1S/C13H21NO/c1-2-3-6-13-7-4-10-9-12(15)11(13)5-8-14(10)13/h10-11H,2-9H2,1H3/t10-,11-,13+/m0/s1
InChIKeyANEDSGFPDXAFRN-GMXVVIOVSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one?
The IUPAC name of (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one (CID 23634565) is (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one.
What is the SMILES notation for (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one?
The canonical SMILES for (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one is CCCC[C@@]12CC[C@H]3CC(=O)[C@@H]1CCN32.
What is the InChIKey of (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one?
The InChIKey is ANEDSGFPDXAFRN-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H21NO/c1-2-3-6-13-7-4-10-9-12(15)11(13)5-8-14(10)13/h10-11H,2-9H2,1H3/t10-,11-,13+/m0/s1.
What are the key properties of (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one?
(1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one has a molecular weight of 207.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-8-butyl-7-azatricyclo[5.3.0.04,8]decan-3-one is sourced from PubChem (CID 23634565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).