(1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol

C7H11NO2 — CID 55288941

IUPAC(1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESNC[C@]1(O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H11NO2/c8-4-7(9)3-5-1-2-6(7)10-5/h1-2,5-6,9H,3-4,8H2/t5-,6+,7-/m1/s1
InChIKeyBBZRUQJFMBQKTD-DSYKOEDSSA-N
MW141.17 g/mol
LogP-0.60
Rot. Bonds1

About (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol

(1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 55288941) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
PubChem CID55288941
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol
SMILESNC[C@]1(O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H11NO2/c8-4-7(9)3-5-1-2-6(7)10-5/h1-2,5-6,9H,3-4,8H2/t5-,6+,7-/m1/s1
InChIKeyBBZRUQJFMBQKTD-DSYKOEDSSA-N
XLogP-0.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.60
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,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol (CID 55288941) is (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol is NC[C@]1(O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is BBZRUQJFMBQKTD-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H11NO2/c8-4-7(9)3-5-1-2-6(7)10-5/h1-2,5-6,9H,3-4,8H2/t5-,6+,7-/m1/s1.
What are the key properties of (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol?
(1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 141.17 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-(aminomethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 55288941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).