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

C10H13NO4 — CID 11672938

IUPACmethyl (1R,4R,5S)-4-methyl-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)[C@@H]2C
InChIInChI=1S/C10H13NO4/c1-6-7-3-4-11(10(13)14-2)8(5-7)15-9(6)12/h3-4,6-8H,5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyAGHAGLFZWOCORY-BWZBUEFSSA-N
MW211.22 g/mol
LogP1.11
Rot. Bonds

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

methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 11672938) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID11672938
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (1R,4R,5S)-4-methyl-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)[C@@H]2C
InChIInChI=1S/C10H13NO4/c1-6-7-3-4-11(10(13)14-2)8(5-7)15-9(6)12/h3-4,6-8H,5H2,1-2H3/t6-,7-,8-/m1/s1
InChIKeyAGHAGLFZWOCORY-BWZBUEFSSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4R,5S)-4-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,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 11672938) is methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,5S)-4-methyl-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)[C@@H]2C.
What is the InChIKey of methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is AGHAGLFZWOCORY-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6-7-3-4-11(10(13)14-2)8(5-7)15-9(6)12/h3-4,6-8H,5H2,1-2H3/t6-,7-,8-/m1/s1.
What are the key properties of methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,4R,5S)-4-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 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S)-4-methyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 11672938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).