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

C14H15NO4 — CID 98125121

IUPAC(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2ccoc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H15NO4/c16-13(15-6-8-3-4-19-7-8)11-9-1-2-10(5-9)12(11)14(17)18/h1-4,7,9-12H,5-6H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-/m0/s1
InChIKeySGWSACQEQBEJCG-BJDJZHNGSA-N
MW261.28 g/mol
LogP1.42
Rot. Bonds4

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

(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98125121) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98125121
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2ccoc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H15NO4/c16-13(15-6-8-3-4-19-7-8)11-9-1-2-10(5-9)12(11)14(17)18/h1-4,7,9-12H,5-6H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-/m0/s1
InChIKeySGWSACQEQBEJCG-BJDJZHNGSA-N
XLogP1.42
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[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

(1R,2R,3R,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124780786
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764183
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23733422
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
(1R,2S,3S,4S)-3-[(2-ethylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51851282
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98125121) is (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCc2ccoc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SGWSACQEQBEJCG-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(15-6-8-3-4-19-7-8)11-9-1-2-10(5-9)12(11)14(17)18/h1-4,7,9-12H,5-6H2,(H,15,16)(H,17,18)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98125121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).