[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate

C12H17NO3 — CID 23244662

IUPAC[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate
SMILESCCCC(=O)OCN1C(=O)[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C12H17NO3/c1-2-5-11(14)16-8-13-10-7-4-3-6-9(10)12(13)15/h3-4,9-10H,2,5-8H2,1H3/t9-,10+/m1/s1
InChIKeyDJKDKHUXMUQTAC-ZJUUUORDSA-N
MW223.27 g/mol
LogP1.46
Rot. Bonds4

About [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate

[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate (PubChem CID 23244662) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate.

Molecular Properties

Compound Name[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate
PubChem CID23244662
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate
SMILESCCCC(=O)OCN1C(=O)[C@@H]2CC=CC[C@@H]21
InChIInChI=1S/C12H17NO3/c1-2-5-11(14)16-8-13-10-7-4-3-6-9(10)12(13)15/h3-4,9-10H,2,5-8H2,1H3/t9-,10+/m1/s1
InChIKeyDJKDKHUXMUQTAC-ZJUUUORDSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate?
The IUPAC name of [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate (CID 23244662) is [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate.
What is the SMILES notation for [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate?
The canonical SMILES for [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate is CCCC(=O)OCN1C(=O)[C@@H]2CC=CC[C@@H]21.
What is the InChIKey of [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate?
The InChIKey is DJKDKHUXMUQTAC-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-5-11(14)16-8-13-10-7-4-3-6-9(10)12(13)15/h3-4,9-10H,2,5-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate?
[(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate has a molecular weight of 223.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-oxo-7-azabicyclo[4.2.0]oct-3-en-7-yl]methyl butanoate is sourced from PubChem (CID 23244662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).