(1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one

C13H19NO — CID 102222296

IUPAC(1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one
SMILESC=C1CN2C[C@H](C)[C@H]3CC(=O)[C@]1(C)[C@@H]2C3
InChIInChI=1S/C13H19NO/c1-8-6-14-7-9(2)13(3)11(14)4-10(8)5-12(13)15/h8,10-11H,2,4-7H2,1,3H3/t8-,10+,11-,13-/m0/s1
InChIKeyRZFMDGJKLASHAB-UKKREREHSA-N
MW205.30 g/mol
LogP1.86
Rot. Bonds

About (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one

(1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one (PubChem CID 102222296) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one.

Molecular Properties

Compound Name(1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one
PubChem CID102222296
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one
SMILESC=C1CN2C[C@H](C)[C@H]3CC(=O)[C@]1(C)[C@@H]2C3
InChIInChI=1S/C13H19NO/c1-8-6-14-7-9(2)13(3)11(14)4-10(8)5-12(13)15/h8,10-11H,2,4-7H2,1,3H3/t8-,10+,11-,13-/m0/s1
InChIKeyRZFMDGJKLASHAB-UKKREREHSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one?
The IUPAC name of (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one (CID 102222296) is (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one.
What is the SMILES notation for (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one?
The canonical SMILES for (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one is C=C1CN2C[C@H](C)[C@H]3CC(=O)[C@]1(C)[C@@H]2C3.
What is the InChIKey of (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one?
The InChIKey is RZFMDGJKLASHAB-UKKREREHSA-N. The full InChI is InChI=1S/C13H19NO/c1-8-6-14-7-9(2)13(3)11(14)4-10(8)5-12(13)15/h8,10-11H,2,4-7H2,1,3H3/t8-,10+,11-,13-/m0/s1.
What are the key properties of (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one?
(1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one has a molecular weight of 205.30 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8S)-2,7-dimethyl-6-methylidene-4-azatricyclo[5.2.2.04,8]undecan-11-one is sourced from PubChem (CID 102222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).