(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one

C13H13NO2 — CID 139916035

IUPAC(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2C(COc3ccccc3)C=CN12
InChIInChI=1S/C13H13NO2/c15-13-8-12-10(6-7-14(12)13)9-16-11-4-2-1-3-5-11/h1-7,10,12H,8-9H2/t10?,12-/m0/s1
InChIKeySYSBPVZHAPUYLK-KFJBMODSSA-N
MW215.25 g/mol
LogP1.81
Rot. Bonds3

About (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one

(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 139916035) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID139916035
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2C(COc3ccccc3)C=CN12
InChIInChI=1S/C13H13NO2/c15-13-8-12-10(6-7-14(12)13)9-16-11-4-2-1-3-5-11/h1-7,10,12H,8-9H2/t10?,12-/m0/s1
InChIKeySYSBPVZHAPUYLK-KFJBMODSSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 139916035) is (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one is O=C1C[C@H]2C(COc3ccccc3)C=CN12.
What is the InChIKey of (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is SYSBPVZHAPUYLK-KFJBMODSSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13-8-12-10(6-7-14(12)13)9-16-11-4-2-1-3-5-11/h1-7,10,12H,8-9H2/t10?,12-/m0/s1.
What are the key properties of (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 215.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 139916035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).