(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C5H7NO2 — CID 98073935

IUPAC(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2CN[C@H]1C2
InChIInChI=1S/C5H7NO2/c7-5-4-1-3(8-5)2-6-4/h3-4,6H,1-2H2/t3-,4+/m1/s1
InChIKeyWAWSGFGXFSUXIA-DMTCNVIQSA-N
MW113.12 g/mol
LogP-0.73
Rot. Bonds

About (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 98073935) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID98073935
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2CN[C@H]1C2
InChIInChI=1S/C5H7NO2/c7-5-4-1-3(8-5)2-6-4/h3-4,6H,1-2H2/t3-,4+/m1/s1
InChIKeyWAWSGFGXFSUXIA-DMTCNVIQSA-N
XLogP-0.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 152881590
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CID 59832837
2-azabicyclo[2.2.1]heptan-6-one
CID 58165401
3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
5,6,7,7a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyrrole-2,3-dione
CID 117274137
(1S,5S)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 163581860
4,8-dimethyl-2-oxabicyclo[4.3.1]decan-3-one
CID 139473575
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
8-amino-8-methyl-5-oxatricyclo[4.4.1.13,9]dodecan-4-one
CID 167249898
1,5-bis(trimethylsilyl)imidazolidin-2-one
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CID 142991530

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 98073935) is (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2CN[C@H]1C2.
What is the InChIKey of (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is WAWSGFGXFSUXIA-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H7NO2/c7-5-4-1-3(8-5)2-6-4/h3-4,6H,1-2H2/t3-,4+/m1/s1.
What are the key properties of (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 113.12 g/mol, XLogP of -0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98073935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).