(1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene

C11H19NO — CID 15478718

IUPAC(1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene
SMILESCCOC1=N[C@H]2[C@@H]([C@@H](C)C1)C2(C)C
InChIInChI=1S/C11H19NO/c1-5-13-8-6-7(2)9-10(12-8)11(9,3)4/h7,9-10H,5-6H2,1-4H3/t7-,9+,10-/m0/s1
InChIKeySDSDBBHSOSPJHM-SFGNSQDASA-N
MW181.28 g/mol
LogP2.49
Rot. Bonds1

About (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene

(1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene (PubChem CID 15478718) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene
PubChem CID15478718
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene
SMILESCCOC1=N[C@H]2[C@@H]([C@@H](C)C1)C2(C)C
InChIInChI=1S/C11H19NO/c1-5-13-8-6-7(2)9-10(12-8)11(9,3)4/h7,9-10H,5-6H2,1-4H3/t7-,9+,10-/m0/s1
InChIKeySDSDBBHSOSPJHM-SFGNSQDASA-N
XLogP2.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene (CID 15478718) is (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene is CCOC1=N[C@H]2[C@@H]([C@@H](C)C1)C2(C)C.
What is the InChIKey of (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene?
The InChIKey is SDSDBBHSOSPJHM-SFGNSQDASA-N. The full InChI is InChI=1S/C11H19NO/c1-5-13-8-6-7(2)9-10(12-8)11(9,3)4/h7,9-10H,5-6H2,1-4H3/t7-,9+,10-/m0/s1.
What are the key properties of (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene?
(1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene has a molecular weight of 181.28 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-ethoxy-5,7,7-trimethyl-2-azabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 15478718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).