(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one

C8H13NO2 — CID 139364863

IUPAC(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESCCO[C@@H]1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C8H13NO2/c1-2-11-7-4-5-3-6(7)8(10)9-5/h5-7H,2-4H2,1H3,(H,9,10)/t5-,6+,7+/m0/s1
InChIKeyUEQOFRPWHUNTRJ-RRKCRQDMSA-N
MW155.20 g/mol
LogP0.30
Rot. Bonds2

About (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 139364863) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID139364863
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESCCO[C@@H]1C[C@@H]2C[C@H]1C(=O)N2
InChIInChI=1S/C8H13NO2/c1-2-11-7-4-5-3-6(7)8(10)9-5/h5-7H,2-4H2,1H3,(H,9,10)/t5-,6+,7+/m0/s1
InChIKeyUEQOFRPWHUNTRJ-RRKCRQDMSA-N
XLogP0.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one (CID 139364863) is (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one is CCO[C@@H]1C[C@@H]2C[C@H]1C(=O)N2.
What is the InChIKey of (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is UEQOFRPWHUNTRJ-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-11-7-4-5-3-6(7)8(10)9-5/h5-7H,2-4H2,1H3,(H,9,10)/t5-,6+,7+/m0/s1.
What are the key properties of (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 139364863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).