dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate

C15H17NO6 — CID 163895362

IUPACdimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H17NO6/c1-21-10(17)6-9(15(20)22-2)16-13(18)11-7-3-4-8(5-7)12(11)14(16)19/h3-4,7-9,11-12H,5-6H2,1-2H3
InChIKeyQFDHDGIDGOCZNB-UHFFFAOYSA-N
MW307.30 g/mol
LogP-0.10
Rot. Bonds4

About dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate

dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate (PubChem CID 163895362) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
PubChem CID163895362
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Namedimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H17NO6/c1-21-10(17)6-9(15(20)22-2)16-13(18)11-7-3-4-8(5-7)12(11)14(16)19/h3-4,7-9,11-12H,5-6H2,1-2H3
InChIKeyQFDHDGIDGOCZNB-UHFFFAOYSA-N
XLogP-0.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate with MolForge

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Related Compounds

methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
CID 882003
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
CID 11687355
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanamide
CID 98146831
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146819
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146818
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 106187209
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
CID 50877014
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate?
The IUPAC name of dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate (CID 163895362) is dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate?
The canonical SMILES for dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate is COC(=O)CC(C(=O)OC)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate?
The InChIKey is QFDHDGIDGOCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-21-10(17)6-9(15(20)22-2)16-13(18)11-7-3-4-8(5-7)12(11)14(16)19/h3-4,7-9,11-12H,5-6H2,1-2H3.
What are the key properties of dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate?
dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate has a molecular weight of 307.30 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate is sourced from PubChem (CID 163895362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).