(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane

C5H9NO — CID 11159293

IUPAC(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC1O[C@@H]2CN[C@H]1C2
InChIInChI=1S/C5H9NO/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2/t4-,5-/m0/s1
InChIKeyDIQOUXNTSMWQSA-WHFBIAKZSA-N
MW99.13 g/mol
LogP-0.25
Rot. Bonds

About (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 11159293) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID11159293
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESC1O[C@@H]2CN[C@H]1C2
InChIInChI=1S/C5H9NO/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2/t4-,5-/m0/s1
InChIKeyDIQOUXNTSMWQSA-WHFBIAKZSA-N
XLogP-0.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 11159293) is (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane is C1O[C@@H]2CN[C@H]1C2.
What is the InChIKey of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is DIQOUXNTSMWQSA-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H9NO/c1-4-3-7-5(1)2-6-4/h4-6H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 99.13 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 11159293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).