2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide

C13H23NO2 — CID 11379119

IUPAC2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide
SMILESCC1(C)[C@@H]2CC[C@@]1(CC[N+](C)(C)[O-])C(=O)C2
InChIInChI=1S/C13H23NO2/c1-12(2)10-5-6-13(12,11(15)9-10)7-8-14(3,4)16/h10H,5-9H2,1-4H3/t10-,13-/m1/s1
InChIKeyJCGCKGXZEVSQGZ-ZWNOBZJWSA-N
MW225.33 g/mol
LogP2.35
Rot. Bonds3

About 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide

2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide (PubChem CID 11379119) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide
PubChem CID11379119
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide
SMILESCC1(C)[C@@H]2CC[C@@]1(CC[N+](C)(C)[O-])C(=O)C2
InChIInChI=1S/C13H23NO2/c1-12(2)10-5-6-13(12,11(15)9-10)7-8-14(3,4)16/h10H,5-9H2,1-4H3/t10-,13-/m1/s1
InChIKeyJCGCKGXZEVSQGZ-ZWNOBZJWSA-N
XLogP2.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide with MolForge

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Related Compounds

1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
CID 59434273
CID 90772571
CID 90772571
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 158455361
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl dihydrogen phosphate
CID 174251091
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide (CID 11379119) is 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide is CC1(C)[C@@H]2CC[C@@]1(CC[N+](C)(C)[O-])C(=O)C2.
What is the InChIKey of 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide?
The InChIKey is JCGCKGXZEVSQGZ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(2)10-5-6-13(12,11(15)9-10)7-8-14(3,4)16/h10H,5-9H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide?
2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide has a molecular weight of 225.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 11379119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).