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

C7H12ClNO2 — CID 43865937

IUPAC[(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride
SMILESCl.N[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H11NO2.ClH/c8-7-4(3-9)5-1-2-6(7)10-5;/h1-2,4-7,9H,3,8H2;1H/t4-,5-,6+,7-;/m1./s1
InChIKeyBXZHQCAWQFZXMB-FCWDRERSSA-N
MW177.63 g/mol
LogP-0.32
Rot. Bonds1

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

[(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride (PubChem CID 43865937) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride
PubChem CID43865937
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name[(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride
SMILESCl.N[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H11NO2.ClH/c8-7-4(3-9)5-1-2-6(7)10-5;/h1-2,4-7,9H,3,8H2;1H/t4-,5-,6+,7-;/m1./s1
InChIKeyBXZHQCAWQFZXMB-FCWDRERSSA-N
XLogP-0.32
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 5-0.32
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 [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride?
The IUPAC name of [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride (CID 43865937) is [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride?
The canonical SMILES for [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride is Cl.N[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride?
The InChIKey is BXZHQCAWQFZXMB-FCWDRERSSA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c8-7-4(3-9)5-1-2-6(7)10-5;/h1-2,4-7,9H,3,8H2;1H/t4-,5-,6+,7-;/m1./s1.
What are the key properties of [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride?
[(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride is sourced from PubChem (CID 43865937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).