[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine

C8H13NO — CID 15190122

IUPAC[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine
SMILESNC[C@@H]1C[C@@H]2C[C@H]1[C@H]1O[C@@H]21
InChIInChI=1S/C8H13NO/c9-3-5-1-4-2-6(5)8-7(4)10-8/h4-8H,1-3,9H2/t4-,5+,6-,7+,8-/m1/s1
InChIKeyQPLKUBIXDDDNSR-RZUNNTJFSA-N
MW139.20 g/mol
LogP0.37
Rot. Bonds1

About [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine

[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine (PubChem CID 15190122) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine
PubChem CID15190122
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine
SMILESNC[C@@H]1C[C@@H]2C[C@H]1[C@H]1O[C@@H]21
InChIInChI=1S/C8H13NO/c9-3-5-1-4-2-6(5)8-7(4)10-8/h4-8H,1-3,9H2/t4-,5+,6-,7+,8-/m1/s1
InChIKeyQPLKUBIXDDDNSR-RZUNNTJFSA-N
XLogP0.37
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine?
The IUPAC name of [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine (CID 15190122) is [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine.
What is the SMILES notation for [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine?
The canonical SMILES for [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine is NC[C@@H]1C[C@@H]2C[C@H]1[C@H]1O[C@@H]21.
What is the InChIKey of [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine?
The InChIKey is QPLKUBIXDDDNSR-RZUNNTJFSA-N. The full InChI is InChI=1S/C8H13NO/c9-3-5-1-4-2-6(5)8-7(4)10-8/h4-8H,1-3,9H2/t4-,5+,6-,7+,8-/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine?
[(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine has a molecular weight of 139.20 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methanamine is sourced from PubChem (CID 15190122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).