5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid

C13H13NO4 — CID 64591820

IUPAC5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1C(=O)C2C=CC1C2
InChIInChI=1S/C13H13NO4/c1-7-9(5-11(18-7)13(16)17)6-14-10-3-2-8(4-10)12(14)15/h2-3,5,8,10H,4,6H2,1H3,(H,16,17)
InChIKeyMUSPBJXQXNUELY-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.57
Rot. Bonds3

About 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid

5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 64591820) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid
PubChem CID64591820
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1C(=O)C2C=CC1C2
InChIInChI=1S/C13H13NO4/c1-7-9(5-11(18-7)13(16)17)6-14-10-3-2-8(4-10)12(14)15/h2-3,5,8,10H,4,6H2,1H3,(H,16,17)
InChIKeyMUSPBJXQXNUELY-UHFFFAOYSA-N
XLogP1.57
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-methyl-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]furan-2-carboxylic acid
CID 62273798
5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 79936676
5-methyl-4-[(3-oxomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 79468797
5-methyl-4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]furan-2-carboxylic acid
CID 62273459
5-methyl-4-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]furan-2-carboxylic acid
CID 62273109
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 63164030
4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 102736546
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 62273123
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 66076326
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 82691035
5-methyl-4-[(3-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 62923188
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 62889997

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid (CID 64591820) is 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1C(=O)C2C=CC1C2.
What is the InChIKey of 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is MUSPBJXQXNUELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-9(5-11(18-7)13(16)17)6-14-10-3-2-8(4-10)12(14)15/h2-3,5,8,10H,4,6H2,1H3,(H,16,17).
What are the key properties of 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid?
5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 64591820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).