(5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane

C8H15NO — CID 176763842

IUPAC(5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane
SMILESCCOC1CC2C[C@@H](C1)N2
InChIInChI=1S/C8H15NO/c1-2-10-8-4-6-3-7(5-8)9-6/h6-9H,2-5H2,1H3/t6-,7?,8?/m0/s1
InChIKeyQCEJRFAHOKEFAW-KKMMWDRVSA-N
MW141.21 g/mol
LogP0.92
Rot. Bonds2

About (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane

(5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane (PubChem CID 176763842) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane
PubChem CID176763842
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane
SMILESCCOC1CC2C[C@@H](C1)N2
InChIInChI=1S/C8H15NO/c1-2-10-8-4-6-3-7(5-8)9-6/h6-9H,2-5H2,1H3/t6-,7?,8?/m0/s1
InChIKeyQCEJRFAHOKEFAW-KKMMWDRVSA-N
XLogP0.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane (CID 176763842) is (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane is CCOC1CC2C[C@@H](C1)N2.
What is the InChIKey of (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane?
The InChIKey is QCEJRFAHOKEFAW-KKMMWDRVSA-N. The full InChI is InChI=1S/C8H15NO/c1-2-10-8-4-6-3-7(5-8)9-6/h6-9H,2-5H2,1H3/t6-,7?,8?/m0/s1.
What are the key properties of (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane?
(5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane has a molecular weight of 141.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethoxy-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176763842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).