dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate

C17H21NO6 — CID 100985969

IUPACdimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
SMILESC=C1CCC(C(=O)OC)(C(=O)OC)C/C=C/CN2C(=O)C[C@@H]1C2=O
InChIInChI=1S/C17H21NO6/c1-11-6-8-17(15(21)23-2,16(22)24-3)7-4-5-9-18-13(19)10-12(11)14(18)20/h4-5,12H,1,6-10H2,2-3H3/b5-4+/t12-/m0/s1
InChIKeyMALVLMRCCLVFTM-ITKZLYELSA-N
MW335.36 g/mol
LogP0.99
Rot. Bonds2

About dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate

dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate (PubChem CID 100985969) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
PubChem CID100985969
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namedimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
SMILESC=C1CCC(C(=O)OC)(C(=O)OC)C/C=C/CN2C(=O)C[C@@H]1C2=O
InChIInChI=1S/C17H21NO6/c1-11-6-8-17(15(21)23-2,16(22)24-3)7-4-5-9-18-13(19)10-12(11)14(18)20/h4-5,12H,1,6-10H2,2-3H3/b5-4+/t12-/m0/s1
InChIKeyMALVLMRCCLVFTM-ITKZLYELSA-N
XLogP0.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
dimethyl (3aS,10aS,10bR)-2-ethyl-5,6-dimethyl-1,3-dioxo-3a,4,8,10,10a,10b-hexahydrocyclohepta[e]isoindole-9,9-dicarboxylate
CID 135013714
dimethyl (3E)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate
CID 11727397
methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429947
Dimethyl 2-[(2,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl)methyl]propanedioate
CID 23244128

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate?
The IUPAC name of dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate (CID 100985969) is dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate?
The canonical SMILES for dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate is C=C1CCC(C(=O)OC)(C(=O)OC)C/C=C/CN2C(=O)C[C@@H]1C2=O.
What is the InChIKey of dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate?
The InChIKey is MALVLMRCCLVFTM-ITKZLYELSA-N. The full InChI is InChI=1S/C17H21NO6/c1-11-6-8-17(15(21)23-2,16(22)24-3)7-4-5-9-18-13(19)10-12(11)14(18)20/h4-5,12H,1,6-10H2,2-3H3/b5-4+/t12-/m0/s1.
What are the key properties of dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate?
dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,10S)-9-methylidene-12,13-dioxo-1-azabicyclo[8.2.1]tridec-3-ene-6,6-dicarboxylate is sourced from PubChem (CID 100985969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).