(1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene

C11H19N — CID 146519157

IUPAC(1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC[C@@H]1[C@H]2C=C[C@H](C2)N1C(C)C
InChIInChI=1S/C11H19N/c1-4-11-9-5-6-10(7-9)12(11)8(2)3/h5-6,8-11H,4,7H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeySCOXAGLDLIMGEY-HBNTYKKESA-N
MW165.28 g/mol
LogP2.43
Rot. Bonds2

About (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene

(1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 146519157) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name(1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID146519157
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC[C@@H]1[C@H]2C=C[C@H](C2)N1C(C)C
InChIInChI=1S/C11H19N/c1-4-11-9-5-6-10(7-9)12(11)8(2)3/h5-6,8-11H,4,7H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeySCOXAGLDLIMGEY-HBNTYKKESA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene (CID 146519157) is (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene is CC[C@@H]1[C@H]2C=C[C@H](C2)N1C(C)C.
What is the InChIKey of (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is SCOXAGLDLIMGEY-HBNTYKKESA-N. The full InChI is InChI=1S/C11H19N/c1-4-11-9-5-6-10(7-9)12(11)8(2)3/h5-6,8-11H,4,7H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
(1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 165.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-ethyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 146519157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).