(1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane

C5H9NO — CID 159447161

IUPAC(1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane
SMILESC1C[C@H]2NC[C@@H]1O2
InChIInChI=1S/C5H9NO/c1-2-5-6-3-4(1)7-5/h4-6H,1-3H2/t4-,5+/m1/s1
InChIKeyDLLBGFMAAOTSQW-UHNVWZDZSA-N
MW99.13 g/mol
LogP0.09
Rot. Bonds

About (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane

(1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane (PubChem CID 159447161) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane
PubChem CID159447161
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane
SMILESC1C[C@H]2NC[C@@H]1O2
InChIInChI=1S/C5H9NO/c1-2-5-6-3-4(1)7-5/h4-6H,1-3H2/t4-,5+/m1/s1
InChIKeyDLLBGFMAAOTSQW-UHNVWZDZSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-oxa-2-azabicyclo[2.2.1]heptane
CID 90981681
6,7-dioxa-2,3-diazabicyclo[3.2.2]nonane
CID 165357138
(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane-2-thione
CID 91886205
7-oxa-2-aza-5-azoniabicyclo[2.2.1]heptane
CID 177322110
10-oxabicyclo[5.2.1]decane
CID 118210101
2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
3-(6-methylpiperidin-3-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66393277
3-(5-methylpyrrolidin-3-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 130528585
2-oxa-5-azabicyclo[2.2.1]heptane;dihydrochloride
CID 141117776
(1S,4R)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
CID 126969342
(1S,3R,4S)-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane;hydrochloride
CID 131664429
(1S,5S)-3-azabicyclo[3.2.0]heptane
CID 86330104

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane (CID 159447161) is (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane is C1C[C@H]2NC[C@@H]1O2.
What is the InChIKey of (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane?
The InChIKey is DLLBGFMAAOTSQW-UHNVWZDZSA-N. The full InChI is InChI=1S/C5H9NO/c1-2-5-6-3-4(1)7-5/h4-6H,1-3H2/t4-,5+/m1/s1.
What are the key properties of (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane?
(1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane has a molecular weight of 99.13 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7-oxa-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159447161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).