(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one

C12H19NO — CID 134965756

IUPAC(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESC=CC[C@@H]1C(=O)CC2CCC[C@@H]1N2C
InChIInChI=1S/C12H19NO/c1-3-5-10-11-7-4-6-9(13(11)2)8-12(10)14/h3,9-11H,1,4-8H2,2H3/t9?,10-,11-/m0/s1
InChIKeyWXOCFDNNTQTFHX-DVRYWGNFSA-N
MW193.29 g/mol
LogP2.00
Rot. Bonds2

About (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one

(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 134965756) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID134965756
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESC=CC[C@@H]1C(=O)CC2CCC[C@@H]1N2C
InChIInChI=1S/C12H19NO/c1-3-5-10-11-7-4-6-9(13(11)2)8-12(10)14/h3,9-11H,1,4-8H2,2H3/t9?,10-,11-/m0/s1
InChIKeyWXOCFDNNTQTFHX-DVRYWGNFSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S,7S)-10-methyl-7-prop-2-enyl-10-azabicyclo[4.3.1]decan-8-one
CID 134947919
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
1,2,4,4a,5,6,6a,9,10,10a-Decahydrobenzo[f]quinolizin-3-one
CID 69784409
1-(7-Methyl-6-azatricyclo[5.3.3.01,6]tridec-4-en-8-yl)ethanone
CID 13819063
1-[(7S)-7-methyl-6-azatricyclo[5.3.3.01,6]tridec-4-en-8-yl]ethanone
CID 134855894
4,5,5-Trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
CID 171950167
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
1-[(7R,8S)-7-methyl-6-azatricyclo[5.3.3.01,6]tridec-4-en-8-yl]ethanone
CID 59620933
7,9-Dimethyl-9-azabicyclo[3.3.1]nonan-3-one
CID 59841570
9-Ethyl-7-methyl-9-azabicyclo[3.3.1]nonan-3-one
CID 70313358
5-Pentyl-9-prop-2-enyl-1-azabicyclo[3.3.1]nonane-4,6-dione
CID 174702930
(1S,4R,9aS)-4-[(Z)-3-chloroprop-2-enyl]-1-methyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 11253507

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one (CID 134965756) is (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one is C=CC[C@@H]1C(=O)CC2CCC[C@@H]1N2C.
What is the InChIKey of (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is WXOCFDNNTQTFHX-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-5-10-11-7-4-6-9(13(11)2)8-12(10)14/h3,9-11H,1,4-8H2,2H3/t9?,10-,11-/m0/s1.
What are the key properties of (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one?
(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134965756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).