(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one

C10H13NO2 — CID 154422941

IUPAC(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2C(C3CCOC3)C=CN12
InChIInChI=1S/C10H13NO2/c12-10-5-9-8(1-3-11(9)10)7-2-4-13-6-7/h1,3,7-9H,2,4-6H2/t7?,8?,9-/m0/s1
InChIKeyOACJBLIYPHURBD-HACHORDNSA-N
MW179.22 g/mol
LogP0.77
Rot. Bonds1

About (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one

(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 154422941) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID154422941
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2C(C3CCOC3)C=CN12
InChIInChI=1S/C10H13NO2/c12-10-5-9-8(1-3-11(9)10)7-2-4-13-6-7/h1,3,7-9H,2,4-6H2/t7?,8?,9-/m0/s1
InChIKeyOACJBLIYPHURBD-HACHORDNSA-N
XLogP0.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 154419151

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 154422941) is (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one is O=C1C[C@H]2C(C3CCOC3)C=CN12.
What is the InChIKey of (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is OACJBLIYPHURBD-HACHORDNSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10-5-9-8(1-3-11(9)10)7-2-4-13-6-7/h1,3,7-9H,2,4-6H2/t7?,8?,9-/m0/s1.
What are the key properties of (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 179.22 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(oxolan-3-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 154422941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).