(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one

C12H19NO — CID 138967016

IUPAC(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC[C@H]1C(=O)[C@@H](C)[C@H]2C=C[C@@H]1N2C
InChIInChI=1S/C12H19NO/c1-4-5-9-11-7-6-10(13(11)3)8(2)12(9)14/h6-11H,4-5H2,1-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyRWFQKINYSKIABC-ZDCRXTMVSA-N
MW193.29 g/mol
LogP1.86
Rot. Bonds2

About (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138967016) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138967016
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCCC[C@H]1C(=O)[C@@H](C)[C@H]2C=C[C@@H]1N2C
InChIInChI=1S/C12H19NO/c1-4-5-9-11-7-6-10(13(11)3)8(2)12(9)14/h6-11H,4-5H2,1-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyRWFQKINYSKIABC-ZDCRXTMVSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
CID 134947963
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
6-Tropen-3-on
CID 118887080
8-Methyl-8-azabicyclo(3.2.1)oct-6-en-3-one
CID 565060
1-(2-Pyrrolidin-1-ylcyclohex-3-en-1-yl)ethanone
CID 134980510
1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134991537
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
(1R,2S,4R,5S)-1,2,4,5,8-pentamethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138965399
(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967017
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
1-(6-Methyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
CID 12036865
8-Acetyl-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 21487033

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 138967016) is (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one is CCC[C@H]1C(=O)[C@@H](C)[C@H]2C=C[C@@H]1N2C.
What is the InChIKey of (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is RWFQKINYSKIABC-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-5-9-11-7-6-10(13(11)3)8(2)12(9)14/h6-11H,4-5H2,1-3H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 193.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138967016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).