(1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one

C19H25NO — CID 10564935

IUPAC(1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one
SMILESCCCC[C@@H]1C[C@@H]2C(=O)/C(=C/c3ccccc3)C[C@H]1N2C
InChIInChI=1S/C19H25NO/c1-3-4-10-15-12-18-19(21)16(13-17(15)20(18)2)11-14-8-6-5-7-9-14/h5-9,11,15,17-18H,3-4,10,12-13H2,1-2H3/b16-11+/t15-,17-,18-/m1/s1
InChIKeyDRNXKOAIXIQNAK-DJDPAZEASA-N
MW283.41 g/mol
LogP3.92
Rot. Bonds4

About (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one

(1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one (PubChem CID 10564935) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one
PubChem CID10564935
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name(1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one
SMILESCCCC[C@@H]1C[C@@H]2C(=O)/C(=C/c3ccccc3)C[C@H]1N2C
InChIInChI=1S/C19H25NO/c1-3-4-10-15-12-18-19(21)16(13-17(15)20(18)2)11-14-8-6-5-7-9-14/h5-9,11,15,17-18H,3-4,10,12-13H2,1-2H3/b16-11+/t15-,17-,18-/m1/s1
InChIKeyDRNXKOAIXIQNAK-DJDPAZEASA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one (CID 10564935) is (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one is CCCC[C@@H]1C[C@@H]2C(=O)/C(=C/c3ccccc3)C[C@H]1N2C.
What is the InChIKey of (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
The InChIKey is DRNXKOAIXIQNAK-DJDPAZEASA-N. The full InChI is InChI=1S/C19H25NO/c1-3-4-10-15-12-18-19(21)16(13-17(15)20(18)2)11-14-8-6-5-7-9-14/h5-9,11,15,17-18H,3-4,10,12-13H2,1-2H3/b16-11+/t15-,17-,18-/m1/s1.
What are the key properties of (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one?
(1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one has a molecular weight of 283.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5R,6R)-3-benzylidene-6-butyl-8-methyl-8-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 10564935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).