3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H11NO4 — CID 86270757

IUPAC3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2C=CC(N2)C1C(=O)O
InChIInChI=1S/C9H11NO4/c1-14-9(13)7-5-3-2-4(10-5)6(7)8(11)12/h2-7,10H,1H3,(H,11,12)
InChIKeyFLRPBXUUMWAUNV-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.61
Rot. Bonds2

About 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 86270757) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID86270757
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2C=CC(N2)C1C(=O)O
InChIInChI=1S/C9H11NO4/c1-14-9(13)7-5-3-2-4(10-5)6(7)8(11)12/h2-7,10H,1H3,(H,11,12)
InChIKeyFLRPBXUUMWAUNV-UHFFFAOYSA-N
XLogP-0.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 86270757) is 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)C1C2C=CC(N2)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FLRPBXUUMWAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-9(13)7-5-3-2-4(10-5)6(7)8(11)12/h2-7,10H,1H3,(H,11,12).
What are the key properties of 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 86270757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).