methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate

C13H20N2O3 — CID 143857924

IUPACmethyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)C1CC2C(=O)/C(=C\N(C)C)CC1N2C
InChIInChI=1S/C13H20N2O3/c1-14(2)7-8-5-10-9(13(17)18-4)6-11(12(8)16)15(10)3/h7,9-11H,5-6H2,1-4H3/b8-7-
InChIKeyWTRVMZBOBTWWJW-FPLPWBNLSA-N
MW252.31 g/mol
LogP0.27
Rot. Bonds2

About methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate

methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 143857924) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID143857924
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)C1CC2C(=O)/C(=C\N(C)C)CC1N2C
InChIInChI=1S/C13H20N2O3/c1-14(2)7-8-5-10-9(13(17)18-4)6-11(12(8)16)15(10)3/h7,9-11H,5-6H2,1-4H3/b8-7-
InChIKeyWTRVMZBOBTWWJW-FPLPWBNLSA-N
XLogP0.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 100989631
methyl 3-(dimethylaminomethylidene)-2-oxocycloheptane-1-carboxylate
CID 67095895
8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
CID 124518300
methyl (4E)-4-(dimethylaminomethylidene)-5-sulfanylidenepyrrolidine-2-carboxylate
CID 6374552
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl (3Z)-3-(dimethylaminomethylidene)-6-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 66489405
1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11702142
methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate
CID 11808814
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22944649
ethyl (3Z)-3-(dimethylaminomethylidene)-4-oxocyclopentane-1-carboxylate
CID 167468027

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 143857924) is methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate is COC(=O)C1CC2C(=O)/C(=C\N(C)C)CC1N2C.
What is the InChIKey of methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is WTRVMZBOBTWWJW-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14(2)7-8-5-10-9(13(17)18-4)6-11(12(8)16)15(10)3/h7,9-11H,5-6H2,1-4H3/b8-7-.
What are the key properties of methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate?
methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 143857924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).