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

C9H13NO2 — CID 154419151

IUPAC(5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2C(CCCO)C=CN12
InChIInChI=1S/C9H13NO2/c11-5-1-2-7-3-4-10-8(7)6-9(10)12/h3-4,7-8,11H,1-2,5-6H2/t7?,8-/m0/s1
InChIKeyRMFVENQAWSOYCC-MQWKRIRWSA-N
MW167.21 g/mol
LogP0.50
Rot. Bonds3

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

(5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 154419151) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID154419151
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1C[C@H]2C(CCCO)C=CN12
InChIInChI=1S/C9H13NO2/c11-5-1-2-7-3-4-10-8(7)6-9(10)12/h3-4,7-8,11H,1-2,5-6H2/t7?,8-/m0/s1
InChIKeyRMFVENQAWSOYCC-MQWKRIRWSA-N
XLogP0.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 154419151) is (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one is O=C1C[C@H]2C(CCCO)C=CN12.
What is the InChIKey of (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is RMFVENQAWSOYCC-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H13NO2/c11-5-1-2-7-3-4-10-8(7)6-9(10)12/h3-4,7-8,11H,1-2,5-6H2/t7?,8-/m0/s1.
What are the key properties of (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 167.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(3-hydroxypropyl)-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 154419151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).