(1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one

C13H19NO — CID 11665614

IUPAC(1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one
SMILESC=C1C[C@H](C)[C@H]2CC[C@@H]3CC(=O)C[C@H]1N32
InChIInChI=1S/C13H19NO/c1-8-5-9(2)13-7-11(15)6-10-3-4-12(8)14(10)13/h8,10,12-13H,2-7H2,1H3/t8-,10+,12+,13+/m0/s1
InChIKeyLKSLJJMGHXUBKE-VVUYAAESSA-N
MW205.30 g/mol
LogP2.15
Rot. Bonds

About (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one

(1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one (PubChem CID 11665614) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one.

Molecular Properties

Compound Name(1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one
PubChem CID11665614
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one
SMILESC=C1C[C@H](C)[C@H]2CC[C@@H]3CC(=O)C[C@H]1N32
InChIInChI=1S/C13H19NO/c1-8-5-9(2)13-7-11(15)6-10-3-4-12(8)14(10)13/h8,10,12-13H,2-7H2,1H3/t8-,10+,12+,13+/m0/s1
InChIKeyLKSLJJMGHXUBKE-VVUYAAESSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one with MolForge

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Related Compounds

9-(2,3-dimethylcyclopentyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 64921492
9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 64743890
8-(1-methylpiperidin-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62740847
9-(3-methylcyclopentyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 114541275
(1S,4S,5R,7R,8S)-5,7-dimethyl-10-methylidene-12-azatricyclo[6.3.1.04,12]dodecane
CID 12068966
(3R,5S,8aS)-3-methyl-5-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 102437913
9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-one
CID 62713753
8-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738914
8-(1-methylpyrrolidin-3-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62740867
(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 6338849
(5S)-9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-one
CID 144657404
8-(4-propylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62740147

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one?
The IUPAC name of (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one (CID 11665614) is (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one.
What is the SMILES notation for (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one?
The canonical SMILES for (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one is C=C1C[C@H](C)[C@H]2CC[C@@H]3CC(=O)C[C@H]1N32.
What is the InChIKey of (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one?
The InChIKey is LKSLJJMGHXUBKE-VVUYAAESSA-N. The full InChI is InChI=1S/C13H19NO/c1-8-5-9(2)13-7-11(15)6-10-3-4-12(8)14(10)13/h8,10,12-13H,2-7H2,1H3/t8-,10+,12+,13+/m0/s1.
What are the key properties of (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one?
(1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one has a molecular weight of 205.30 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,11S)-11-methyl-9-methylidene-12-azatricyclo[6.3.1.04,12]dodecan-6-one is sourced from PubChem (CID 11665614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).