2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

C9H15NO3 — CID 58935223

IUPAC2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESNCCOC(=O)C1CC2CCC1O2
InChIInChI=1S/C9H15NO3/c10-3-4-12-9(11)7-5-6-1-2-8(7)13-6/h6-8H,1-5,10H2
InChIKeyONSTVYLPWSWCOR-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.06
Rot. Bonds3

About 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58935223) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58935223
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESNCCOC(=O)C1CC2CCC1O2
InChIInChI=1S/C9H15NO3/c10-3-4-12-9(11)7-5-6-1-2-8(7)13-6/h6-8H,1-5,10H2
InChIKeyONSTVYLPWSWCOR-UHFFFAOYSA-N
XLogP0.06
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanylethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 126663970
2-(2,4-diethylcyclopentyl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59912499
2-(butylamino)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935210
2-(2-oxopyrrolidin-1-yl)ethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935228
(1R,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68570977
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 124734497
[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 134391793
4-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)benzenesulfonate
CID 164731973
dimethyl-[2-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-oxobutyl]azanium
CID 170530463
1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58935229
7-oxabicyclo[2.2.1]heptan-2-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59912491

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 58935223) is 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is NCCOC(=O)C1CC2CCC1O2.
What is the InChIKey of 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ONSTVYLPWSWCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c10-3-4-12-9(11)7-5-6-1-2-8(7)13-6/h6-8H,1-5,10H2.
What are the key properties of 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).