(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

C7H9NO2 — CID 97294863

IUPAC(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)[C@@H]1N[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C7H9NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h1-2,4-6,8H,3H2,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyLTBWRUUYOYWXEY-NGJCXOISSA-N
MW139.15 g/mol
LogP-0.01
Rot. Bonds1

About (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (PubChem CID 97294863) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
PubChem CID97294863
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
SMILESO=C(O)[C@@H]1N[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C7H9NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h1-2,4-6,8H,3H2,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyLTBWRUUYOYWXEY-NGJCXOISSA-N
XLogP-0.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-azabicyclo[2.2.1]hept-5-ene
CID 126762483
2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 83814998
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565023
(2R,3R)-piperazine-2,3-dicarboxylic acid
CID 29413693
(2S,3S,5S)-5-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 89083317

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The IUPAC name of (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid (CID 97294863) is (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The canonical SMILES for (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is O=C(O)[C@@H]1N[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
The InChIKey is LTBWRUUYOYWXEY-NGJCXOISSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7(10)6-4-1-2-5(3-4)8-6/h1-2,4-6,8H,3H2,(H,9,10)/t4-,5+,6-/m1/s1.
What are the key properties of (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid?
(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 97294863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).