methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate

C10H17NO4 — CID 79124240

IUPACmethyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1(CN)CC2CCC1O2
InChIInChI=1S/C10H17NO4/c1-14-9(13)8(12)10(5-11)4-6-2-3-7(10)15-6/h6-8,12H,2-5,11H2,1H3
InChIKeyHYILQFSORYTFTK-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.58
Rot. Bonds3

About methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate

methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate (PubChem CID 79124240) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate
PubChem CID79124240
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1(CN)CC2CCC1O2
InChIInChI=1S/C10H17NO4/c1-14-9(13)8(12)10(5-11)4-6-2-3-7(10)15-6/h6-8,12H,2-5,11H2,1H3
InChIKeyHYILQFSORYTFTK-UHFFFAOYSA-N
XLogP-0.58
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate (CID 79124240) is methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate is COC(=O)C(O)C1(CN)CC2CCC1O2.
What is the InChIKey of methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate?
The InChIKey is HYILQFSORYTFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-14-9(13)8(12)10(5-11)4-6-2-3-7(10)15-6/h6-8,12H,2-5,11H2,1H3.
What are the key properties of methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate?
methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate has a molecular weight of 215.25 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 79124240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).