(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine

C6H11NO2 — CID 26342888

IUPAC(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine
SMILESN[C@H]1CC[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H11NO2/c7-5-2-1-4-3-8-6(5)9-4/h4-6H,1-3,7H2/t4-,5-,6+/m0/s1
InChIKeyHEZDNJVPYRIMLE-HCWXCVPCSA-N
MW129.16 g/mol
LogP-0.15
Rot. Bonds

About (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine

(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine (PubChem CID 26342888) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound Name(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine
PubChem CID26342888
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine
SMILESN[C@H]1CC[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H11NO2/c7-5-2-1-4-3-8-6(5)9-4/h4-6H,1-3,7H2/t4-,5-,6+/m0/s1
InChIKeyHEZDNJVPYRIMLE-HCWXCVPCSA-N
XLogP-0.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The IUPAC name of (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine (CID 26342888) is (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine is N[C@H]1CC[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine?
The InChIKey is HEZDNJVPYRIMLE-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H11NO2/c7-5-2-1-4-3-8-6(5)9-4/h4-6H,1-3,7H2/t4-,5-,6+/m0/s1.
What are the key properties of (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine?
(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine has a molecular weight of 129.16 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 26342888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).