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

C14H15NO5 — CID 126389795

IUPAC(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)NCc1ccco1
InChIInChI=1S/C14H15NO5/c1-14-5-4-9(20-14)10(13(17)18)11(14)12(16)15-7-8-3-2-6-19-8/h2-6,9-11H,7H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11+,14+/m1/s1
InChIKeyGWGDCKMYIXKSBO-PUHVVEEASA-N
MW277.28 g/mol
LogP0.94
Rot. Bonds4

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

(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126389795) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126389795
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)NCc1ccco1
InChIInChI=1S/C14H15NO5/c1-14-5-4-9(20-14)10(13(17)18)11(14)12(16)15-7-8-3-2-6-19-8/h2-6,9-11H,7H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11+,14+/m1/s1
InChIKeyGWGDCKMYIXKSBO-PUHVVEEASA-N
XLogP0.94
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126381710
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780
(1R,2S,3S,4S)-3-[[(2-hydroxybenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385626
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
3-[(6-methoxypyridazin-3-yl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6411803
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
(1R,2R,3R,4R)-3-[[(4-acetamidobenzoyl)amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126385847
N-(furan-2-ylmethyl)acetamide
CID 2394850
(1S,2R,6R,8S,9R)-N-(furan-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 46262244
(1R,2S,3S,4R)-3-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126380543
(2R,3R,6S)-6-(furan-2-ylmethylcarbamoyl)-1,1,2-trimethylspiro[2.3]hexane-2-carboxylic acid
CID 11871437
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126389795) is (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@H]2C(=O)NCc1ccco1.
What is the InChIKey of (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GWGDCKMYIXKSBO-PUHVVEEASA-N. The full InChI is InChI=1S/C14H15NO5/c1-14-5-4-9(20-14)10(13(17)18)11(14)12(16)15-7-8-3-2-6-19-8/h2-6,9-11H,7H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11+,14+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126389795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).