(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C13H15NO5 — CID 124724780

IUPAC(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCc2ccco2)[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H15NO5/c15-12(14-6-7-2-1-5-18-7)10-8-3-4-9(19-8)11(10)13(16)17/h1-2,5,8-11H,3-4,6H2,(H,14,15)(H,16,17)/t8-,9-,10-,11+/m1/s1
InChIKeyZUDXEKSVPTUSMF-DBIOUOCHSA-N
MW265.26 g/mol
LogP0.77
Rot. Bonds4

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

(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124724780) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124724780
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCc2ccco2)[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H15NO5/c15-12(14-6-7-2-1-5-18-7)10-8-3-4-9(19-8)11(10)13(16)17/h1-2,5,8-11H,3-4,6H2,(H,14,15)(H,16,17)/t8-,9-,10-,11+/m1/s1
InChIKeyZUDXEKSVPTUSMF-DBIOUOCHSA-N
XLogP0.77
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
N-(furan-2-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 557216
(1S,4R)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70879765
(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555782
trans-(1R,3R)-3-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 124510443
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99642307
(1S,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52944503
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124578062
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride
CID 154923078
2-amino-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 64816984

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124724780) is (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NCc2ccco2)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZUDXEKSVPTUSMF-DBIOUOCHSA-N. The full InChI is InChI=1S/C13H15NO5/c15-12(14-6-7-2-1-5-18-7)10-8-3-4-9(19-8)11(10)13(16)17/h1-2,5,8-11H,3-4,6H2,(H,14,15)(H,16,17)/t8-,9-,10-,11+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124724780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).