methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate

C10H13NO3 — CID 100989631

IUPACmethyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2C
InChIInChI=1S/C10H13NO3/c1-11-6-3-4-8(12)9(11)7(5-6)10(13)14-2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyROSVLQZJNBIWAE-BKPPORCPSA-N
MW195.22 g/mol
LogP-0.01
Rot. Bonds1

About methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate

methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (PubChem CID 100989631) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
PubChem CID100989631
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2C
InChIInChI=1S/C10H13NO3/c1-11-6-3-4-8(12)9(11)7(5-6)10(13)14-2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyROSVLQZJNBIWAE-BKPPORCPSA-N
XLogP-0.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The IUPAC name of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (CID 100989631) is methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is COC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2C.
What is the InChIKey of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The InChIKey is ROSVLQZJNBIWAE-BKPPORCPSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-6-3-4-8(12)9(11)7(5-6)10(13)14-2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,9-/m1/s1.
What are the key properties of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate has a molecular weight of 195.22 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is sourced from PubChem (CID 100989631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).