methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate

C11H14O3 — CID 166445116

IUPACmethyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](CC=C1C)C2=O
InChIInChI=1S/C11H14O3/c1-7-3-4-8-5-6-11(7,9(8)12)10(13)14-2/h3,8H,4-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyKCNIUVVECCMFBL-KCJUWKMLSA-N
MW194.23 g/mol
LogP1.47
Rot. Bonds1

About methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate

methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate (PubChem CID 166445116) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
PubChem CID166445116
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](CC=C1C)C2=O
InChIInChI=1S/C11H14O3/c1-7-3-4-8-5-6-11(7,9(8)12)10(13)14-2/h3,8H,4-6H2,1-2H3/t8-,11+/m1/s1
InChIKeyKCNIUVVECCMFBL-KCJUWKMLSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate (CID 166445116) is methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate is COC(=O)[C@@]12CC[C@@H](CC=C1C)C2=O.
What is the InChIKey of methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
The InChIKey is KCNIUVVECCMFBL-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-3-4-8-5-6-11(7,9(8)12)10(13)14-2/h3,8H,4-6H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate?
methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-2-methyl-8-oxobicyclo[3.2.1]oct-2-ene-1-carboxylate is sourced from PubChem (CID 166445116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).