(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one

C15H19NO2 — CID 818418

IUPAC(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
SMILESCCO[C@@]12CCCC[C@H]1C(=O)N2c1ccccc1
InChIInChI=1S/C15H19NO2/c1-2-18-15-11-7-6-10-13(15)14(17)16(15)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyWMQKYGLGFAQUCD-ZFWWWQNUSA-N
MW245.32 g/mol
LogP2.96
Rot. Bonds3

About (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one

(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one (PubChem CID 818418) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
PubChem CID818418
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one
SMILESCCO[C@@]12CCCC[C@H]1C(=O)N2c1ccccc1
InChIInChI=1S/C15H19NO2/c1-2-18-15-11-7-6-10-13(15)14(17)16(15)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyWMQKYGLGFAQUCD-ZFWWWQNUSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one (CID 818418) is (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one is CCO[C@@]12CCCC[C@H]1C(=O)N2c1ccccc1.
What is the InChIKey of (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one?
The InChIKey is WMQKYGLGFAQUCD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-18-15-11-7-6-10-13(15)14(17)16(15)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one?
(1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one has a molecular weight of 245.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-ethoxy-7-phenyl-7-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 818418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).