methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

C11H15NO4 — CID 102513481

IUPACmethyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@H]2C[C@@H]1OC(=O)C2(C)C
InChIInChI=1S/C11H15NO4/c1-11(2)7-4-5-12(10(14)15-3)8(6-7)16-9(11)13/h4-5,7-8H,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyNEIYJOLEUJBGEY-YUMQZZPRSA-N
MW225.24 g/mol
LogP1.50
Rot. Bonds

About methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 102513481) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID102513481
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C[C@H]2C[C@@H]1OC(=O)C2(C)C
InChIInChI=1S/C11H15NO4/c1-11(2)7-4-5-12(10(14)15-3)8(6-7)16-9(11)13/h4-5,7-8H,6H2,1-3H3/t7-,8-/m0/s1
InChIKeyNEIYJOLEUJBGEY-YUMQZZPRSA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 102513481) is methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is COC(=O)N1C=C[C@H]2C[C@@H]1OC(=O)C2(C)C.
What is the InChIKey of methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is NEIYJOLEUJBGEY-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2)7-4-5-12(10(14)15-3)8(6-7)16-9(11)13/h4-5,7-8H,6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 102513481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).