methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C11H15NO3 — CID 11138335

IUPACmethyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@H]1[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C11H15NO3/c1-6-8-4-5-9(7(2)10(6)13)12(8)11(14)15-3/h4-9H,1-3H3/t6-,7+,8+,9-
InChIKeyHCNATPBJQHLMJJ-OJOKCITNSA-N
MW209.24 g/mol
LogP1.22
Rot. Bonds

About methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 11138335) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID11138335
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@H]1[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C11H15NO3/c1-6-8-4-5-9(7(2)10(6)13)12(8)11(14)15-3/h4-9H,1-3H3/t6-,7+,8+,9-
InChIKeyHCNATPBJQHLMJJ-OJOKCITNSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-Butyl 3-oxo-8-azabicyclo(3.2.1)oct-6-ene-8-carboxylate
CID 71607260
8-(2-Acetoxyethyl)-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 73192702
methyl (1S,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11252344
Methyl 2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12413222
8-Carboethoxy-8-azabicyclo[3.2.1]oct-6-ene-3-one
CID 129824346
2-[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
CID 15353127
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138964665
methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965645
methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965826
2-Azabicyclo(3.2.1)oct-6-ene-2-carboxylic acid methyl ester
CID 143335
Ethyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 430452

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 11138335) is methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1[C@@H]2C=C[C@H]1[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is HCNATPBJQHLMJJ-OJOKCITNSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6-8-4-5-9(7(2)10(6)13)12(8)11(14)15-3/h4-9H,1-3H3/t6-,7+,8+,9-.
What are the key properties of methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 11138335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).