[(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

C8H13NO2 — CID 130934452

IUPAC[(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESCN[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H13NO2/c1-9-8-5(4-10)6-2-3-7(8)11-6/h2-3,5-10H,4H2,1H3/t5-,6-,7+,8-/m0/s1
InChIKeyQDIOERBCIPIMNQ-HSNKUXOKSA-N
MW155.20 g/mol
LogP-0.48
Rot. Bonds2

About [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

[(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 130934452) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID130934452
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name[(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESCN[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C8H13NO2/c1-9-8-5(4-10)6-2-3-7(8)11-6/h2-3,5-10H,4H2,1H3/t5-,6-,7+,8-/m0/s1
InChIKeyQDIOERBCIPIMNQ-HSNKUXOKSA-N
XLogP-0.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
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 [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 130934452) is [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is CN[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is QDIOERBCIPIMNQ-HSNKUXOKSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-8-5(4-10)6-2-3-7(8)11-6/h2-3,5-10H,4H2,1H3/t5-,6-,7+,8-/m0/s1.
What are the key properties of [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 155.20 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-3-(methylamino)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 130934452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).