8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid

C9H11NO4 — CID 90902663

IUPAC8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid
SMILESO=C(O)C1=CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C9H11NO4/c11-8(12)5-3-6-1-2-7(4-5)10(6)9(13)14/h3,6-7H,1-2,4H2,(H,11,12)(H,13,14)
InChIKeyHVDQWXZLDSHUCL-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.91
Rot. Bonds1

About 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid

8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid (PubChem CID 90902663) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid
PubChem CID90902663
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid
SMILESO=C(O)C1=CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C9H11NO4/c11-8(12)5-3-6-1-2-7(4-5)10(6)9(13)14/h3,6-7H,1-2,4H2,(H,11,12)(H,13,14)
InChIKeyHVDQWXZLDSHUCL-UHFFFAOYSA-N
XLogP0.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid with MolForge

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Related Compounds

Ecgonidine
CID 11564684
(1R)-8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 101709
8-(1,1-Dimethylethyl) 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 46941821
8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid;hydrochloride
CID 73008894
8-(3-Fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 70194036
(r)-(-)-Anhydroecgonine hydrochloride
CID 175639849
9-Azabicyclo(4.2.1)non-2-ene-2,9-dicarboxylic acid, 9-(1,1-dimethylethyl)ester, (1R)-
CID 180354
(1S,5R)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 11252855
8-(2,2,2-Trifluoroacetyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 165915542
8-(2,2,2-Trifluoroacetyl)-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic acid
CID 165915546
(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 9898932
(1R,5S)-8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 10586975

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid (CID 90902663) is 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid is O=C(O)C1=CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid?
The InChIKey is HVDQWXZLDSHUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-8(12)5-3-6-1-2-7(4-5)10(6)9(13)14/h3,6-7H,1-2,4H2,(H,11,12)(H,13,14).
What are the key properties of 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid?
8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid is sourced from PubChem (CID 90902663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).