5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one

C16H19NO3 — CID 166154243

IUPAC5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one
SMILESCCN1C[C@H]2C[C@H]2[C@H](Oc2ccc3c(c2)COC3=O)C1
InChIInChI=1S/C16H19NO3/c1-2-17-7-10-6-14(10)15(8-17)20-12-3-4-13-11(5-12)9-19-16(13)18/h3-5,10,14-15H,2,6-9H2,1H3/t10-,14-,15-/m1/s1
InChIKeySAXZQKPFKWZTGZ-VCTAVGKDSA-N
MW273.33 g/mol
LogP2.08
Rot. Bonds3

About 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one

5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one (PubChem CID 166154243) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one
PubChem CID166154243
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one
SMILESCCN1C[C@H]2C[C@H]2[C@H](Oc2ccc3c(c2)COC3=O)C1
InChIInChI=1S/C16H19NO3/c1-2-17-7-10-6-14(10)15(8-17)20-12-3-4-13-11(5-12)9-19-16(13)18/h3-5,10,14-15H,2,6-9H2,1H3/t10-,14-,15-/m1/s1
InChIKeySAXZQKPFKWZTGZ-VCTAVGKDSA-N
XLogP2.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one (CID 166154243) is 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one is CCN1C[C@H]2C[C@H]2[C@H](Oc2ccc3c(c2)COC3=O)C1.
What is the InChIKey of 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one?
The InChIKey is SAXZQKPFKWZTGZ-VCTAVGKDSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-17-7-10-6-14(10)15(8-17)20-12-3-4-13-11(5-12)9-19-16(13)18/h3-5,10,14-15H,2,6-9H2,1H3/t10-,14-,15-/m1/s1.
What are the key properties of 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one?
5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5S,6R)-3-ethyl-3-azabicyclo[4.1.0]heptan-5-yl]oxy]-3H-2-benzofuran-1-one is sourced from PubChem (CID 166154243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).