(1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene

C12H21NO — CID 59949976

IUPAC(1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H]2N[C@H]21
InChIInChI=1S/C12H21NO/c1-4-9(5-2)14-11-7-8(3)6-10-12(11)13-10/h7,9-13H,4-6H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyWQDVPOMCKJXMOI-IJLUTSLNSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds4

About (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene

(1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (PubChem CID 59949976) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name(1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
PubChem CID59949976
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
SMILESCCC(CC)O[C@@H]1C=C(C)C[C@H]2N[C@H]21
InChIInChI=1S/C12H21NO/c1-4-9(5-2)14-11-7-8(3)6-10-12(11)13-10/h7,9-13H,4-6H2,1-3H3/t10-,11-,12-/m1/s1
InChIKeyWQDVPOMCKJXMOI-IJLUTSLNSA-N
XLogP2.25
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene with MolForge

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Related Compounds

2-Methoxy-4,7-dimethyl-7-azabicyclo[4.1.0]hept-3-ene
CID 20651685
2-(Methoxymethoxy)-4-methyl-7-azabicyclo[4.1.0]hept-3-ene
CID 54128850
(1R,5R,6R)-3-methyl-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
CID 58047989
(1R,2R,6R)-2-methoxy-4,7-dimethyl-7-azabicyclo[4.1.0]hept-3-ene
CID 59954532
2-[(E)-oct-3-en-4-yl]morpholine
CID 68588523
2-Oct-3-en-4-ylmorpholine
CID 68588529
2-(Cyclohepten-1-yl)morpholine
CID 70431555
(1S,2R,6R)-4-ethyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
CID 87218160
(1R,5R,6R)-3-(methylperoxymethyl)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-2-ene
CID 88558940
1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)-N-propylpentan-1-amine
CID 90097506
N-[1-(5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propyl]butan-1-amine
CID 90097561
(1S,2R,6R)-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene
CID 141008857

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The IUPAC name of (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene (CID 59949976) is (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The canonical SMILES for (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is CCC(CC)O[C@@H]1C=C(C)C[C@H]2N[C@H]21.
What is the InChIKey of (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
The InChIKey is WQDVPOMCKJXMOI-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-9(5-2)14-11-7-8(3)6-10-12(11)13-10/h7,9-13H,4-6H2,1-3H3/t10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene?
(1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene has a molecular weight of 195.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-4-methyl-2-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 59949976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).