(3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

C17H23NO2 — CID 24808210

IUPAC(3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESC[C@@H]1CN2C(=O)[C@@H](OCc3ccccc3)[C@H]2C(C)(C)C1
InChIInChI=1S/C17H23NO2/c1-12-9-17(2,3)15-14(16(19)18(15)10-12)20-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyXUWWIJNXXPMZAF-QEJZJMRPSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds3

About (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one

(3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 24808210) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
PubChem CID24808210
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
SMILESC[C@@H]1CN2C(=O)[C@@H](OCc3ccccc3)[C@H]2C(C)(C)C1
InChIInChI=1S/C17H23NO2/c1-12-9-17(2,3)15-14(16(19)18(15)10-12)20-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyXUWWIJNXXPMZAF-QEJZJMRPSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one (CID 24808210) is (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is C[C@@H]1CN2C(=O)[C@@H](OCc3ccccc3)[C@H]2C(C)(C)C1.
What is the InChIKey of (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is XUWWIJNXXPMZAF-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-9-17(2,3)15-14(16(19)18(15)10-12)20-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15-/m0/s1.
What are the key properties of (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one?
(3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 273.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S)-3,5,5-trimethyl-7-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 24808210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).