(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H12N2O4 — CID 124717301

IUPAC(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2cccnc2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C13H12N2O4/c16-12(15-7-2-1-5-14-6-7)10-8-3-4-9(19-8)11(10)13(17)18/h1-6,8-11H,(H,15,16)(H,17,18)/t8-,9-,10-,11-/m1/s1
InChIKeyWKVLWXBEDYOYLD-GWOFURMSSA-N
MW260.25 g/mol
LogP0.67
Rot. Bonds3

About (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124717301) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124717301
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2cccnc2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C13H12N2O4/c16-12(15-7-2-1-5-14-6-7)10-8-3-4-9(19-8)11(10)13(17)18/h1-6,8-11H,(H,15,16)(H,17,18)/t8-,9-,10-,11-/m1/s1
InChIKeyWKVLWXBEDYOYLD-GWOFURMSSA-N
XLogP0.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Oxo-2-(pyridin-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 653279
6-(Pyridin-3-ylcarbamoyl)-cyclohex-3-enecarboxylic acid
CID 2911789
7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-[[(4-pyridinylmethyl)amino]carbonyl]-
CID 240655
(1S,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3246186
3-(Pyridin-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 240648
7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-[[(2-pyridinylmethyl)amino]carbonyl]-
CID 240654
3-(((3-Pyridinylmethyl)amino)carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 270379
(1S,2R,3R,4S)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3246185
3-(Pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4195032
2-N-(3-hydroxypropyl)-3-N-[4-(pyridin-4-ylmethyl)phenyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 172471409
(1S,2R,3R,4S)-3-(pyridin-3-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3246395
3-(Pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862448

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124717301) is (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)Nc2cccnc2)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WKVLWXBEDYOYLD-GWOFURMSSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12(15-7-2-1-5-14-6-7)10-8-3-4-9(19-8)11(10)13(17)18/h1-6,8-11H,(H,15,16)(H,17,18)/t8-,9-,10-,11-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(pyridin-3-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124717301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).