(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine

C6H11NO — CID 54593597

IUPAC(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESN[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C6H11NO/c7-5-3-4-1-2-6(5)8-4/h4-6H,1-3,7H2/t4-,5-,6+/m1/s1
InChIKeyDZOONCSMZVPSHJ-PBXRRBTRSA-N
MW113.16 g/mol
LogP0.26
Rot. Bonds

About (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine

(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 54593597) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID54593597
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESN[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C6H11NO/c7-5-3-4-1-2-6(5)8-4/h4-6H,1-3,7H2/t4-,5-,6+/m1/s1
InChIKeyDZOONCSMZVPSHJ-PBXRRBTRSA-N
XLogP0.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 54593597) is (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine is N[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is DZOONCSMZVPSHJ-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H11NO/c7-5-3-4-1-2-6(5)8-4/h4-6H,1-3,7H2/t4-,5-,6+/m1/s1.
What are the key properties of (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine?
(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 113.16 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 54593597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).