5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid

C8H13NO3 — CID 105434698

IUPAC5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESCCN1C2COC(C2)C1C(=O)O
InChIInChI=1S/C8H13NO3/c1-2-9-5-3-6(12-4-5)7(9)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyBDHIJCQAYXVGBG-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.07
Rot. Bonds2

About 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid

5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid (PubChem CID 105434698) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid
PubChem CID105434698
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESCCN1C2COC(C2)C1C(=O)O
InChIInChI=1S/C8H13NO3/c1-2-9-5-3-6(12-4-5)7(9)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyBDHIJCQAYXVGBG-UHFFFAOYSA-N
XLogP-0.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1,2-oxazolidine-3,4-dicarboxylic acid
CID 142128556
[5-(3-fluoropropyl)-2-oxa-5-azabicyclo[2.2.1]heptan-6-yl]methanol
CID 169228003
(5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-yl)methanol;hydrochloride
CID 138392534
(1R,2S,5S)-6-benzyl-3-oxa-6-azabicyclo[3.1.1]heptane-2-carboxylic acid
CID 175950094
9-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane
CID 90360516
2-propan-2-yl-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 105434134
(2R)-oxirane-2-carbonyl chloride
CID 89298336
CID 158871362
CID 158871362
6-ethyl-6-azabicyclo[3.1.1]heptan-3-ol
CID 169176947
(2R)-2-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoic acid
CID 129321933
dipotassium;oxirane-2-carboxylic acid;dihydroxide
CID 174960947
tert-butyl (1S,4R,7R)-7-amino-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
CID 135396626

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid?
The IUPAC name of 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid (CID 105434698) is 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid?
The canonical SMILES for 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid is CCN1C2COC(C2)C1C(=O)O.
What is the InChIKey of 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid?
The InChIKey is BDHIJCQAYXVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-9-5-3-6(12-4-5)7(9)8(10)11/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid?
5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-oxa-5-azabicyclo[2.2.1]heptane-6-carboxylic acid is sourced from PubChem (CID 105434698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).