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

C10H13NO4 — CID 11557546

IUPACmethyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C(C)[C@H]2CC(=O)O[C@@H]1C2
InChIInChI=1S/C10H13NO4/c1-6-5-11(10(13)14-2)8-3-7(6)4-9(12)15-8/h5,7-8H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyLJGDCPJWHKUHPK-HTQZYQBOSA-N
MW211.22 g/mol
LogP1.25
Rot. Bonds

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

methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11557546) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11557546
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C(C)[C@H]2CC(=O)O[C@@H]1C2
InChIInChI=1S/C10H13NO4/c1-6-5-11(10(13)14-2)8-3-7(6)4-9(12)15-8/h5,7-8H,3-4H2,1-2H3/t7-,8-/m1/s1
InChIKeyLJGDCPJWHKUHPK-HTQZYQBOSA-N
XLogP1.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5R)-6-methyl-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 (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11557546) is methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is COC(=O)N1C=C(C)[C@H]2CC(=O)O[C@@H]1C2.
What is the InChIKey of methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is LJGDCPJWHKUHPK-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6-5-11(10(13)14-2)8-3-7(6)4-9(12)15-8/h5,7-8H,3-4H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-6-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11557546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).