methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate

C8H13NO3 — CID 130727433

IUPACmethyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate
SMILESCOC(=O)CN1CC2CC1CO2
InChIInChI=1S/C8H13NO3/c1-11-8(10)4-9-3-7-2-6(9)5-12-7/h6-7H,2-5H2,1H3
InChIKeyNZDQOCCTYAILRO-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.37
Rot. Bonds2

About methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate

methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate (PubChem CID 130727433) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate
PubChem CID130727433
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate
SMILESCOC(=O)CN1CC2CC1CO2
InChIInChI=1S/C8H13NO3/c1-11-8(10)4-9-3-7-2-6(9)5-12-7/h6-7H,2-5H2,1H3
InChIKeyNZDQOCCTYAILRO-UHFFFAOYSA-N
XLogP-0.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate?
The IUPAC name of methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate (CID 130727433) is methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate.
What is the SMILES notation for methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate?
The canonical SMILES for methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate is COC(=O)CN1CC2CC1CO2.
What is the InChIKey of methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate?
The InChIKey is NZDQOCCTYAILRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-8(10)4-9-3-7-2-6(9)5-12-7/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate?
methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate has a molecular weight of 171.20 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetate is sourced from PubChem (CID 130727433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).