(E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine

C13H21NO — CID 58974261

IUPAC(E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine
SMILESC=CCC1C[C@@H]2C[C@H](/C1=N/OC)C2(C)C
InChIInChI=1S/C13H21NO/c1-5-6-9-7-10-8-11(13(10,2)3)12(9)14-15-4/h5,9-11H,1,6-8H2,2-4H3/b14-12+/t9?,10-,11-/m1/s1
InChIKeyYTSYYHHFUVHZQE-BHPLHAHASA-N
MW207.32 g/mol
LogP3.25
Rot. Bonds3

About (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine

(E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine (PubChem CID 58974261) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine.

Molecular Properties

Compound Name(E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine
PubChem CID58974261
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine
SMILESC=CCC1C[C@@H]2C[C@H](/C1=N/OC)C2(C)C
InChIInChI=1S/C13H21NO/c1-5-6-9-7-10-8-11(13(10,2)3)12(9)14-15-4/h5,9-11H,1,6-8H2,2-4H3/b14-12+/t9?,10-,11-/m1/s1
InChIKeyYTSYYHHFUVHZQE-BHPLHAHASA-N
XLogP3.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine?
The IUPAC name of (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine (CID 58974261) is (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine.
What is the SMILES notation for (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine?
The canonical SMILES for (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine is C=CCC1C[C@@H]2C[C@H](/C1=N/OC)C2(C)C.
What is the InChIKey of (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine?
The InChIKey is YTSYYHHFUVHZQE-BHPLHAHASA-N. The full InChI is InChI=1S/C13H21NO/c1-5-6-9-7-10-8-11(13(10,2)3)12(9)14-15-4/h5,9-11H,1,6-8H2,2-4H3/b14-12+/t9?,10-,11-/m1/s1.
What are the key properties of (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine?
(E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine has a molecular weight of 207.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,5R)-N-methoxy-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-imine is sourced from PubChem (CID 58974261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).