5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid

C13H16N2O5 — CID 80720484

IUPAC5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)o1)NC1CC2CCC1O2
InChIInChI=1S/C13H16N2O5/c16-12(17)11-4-2-8(20-11)6-14-13(18)15-9-5-7-1-3-10(9)19-7/h2,4,7,9-10H,1,3,5-6H2,(H,16,17)(H2,14,15,18)
InChIKeyCQKMGHOMPJGIPY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.10
Rot. Bonds4

About 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid

5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid (PubChem CID 80720484) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
PubChem CID80720484
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)o1)NC1CC2CCC1O2
InChIInChI=1S/C13H16N2O5/c16-12(17)11-4-2-8(20-11)6-14-13(18)15-9-5-7-1-3-10(9)19-7/h2,4,7,9-10H,1,3,5-6H2,(H,16,17)(H2,14,15,18)
InChIKeyCQKMGHOMPJGIPY-UHFFFAOYSA-N
XLogP1.10
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea
CID 119039707
5-[(thiolan-3-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 103064031
5-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 113475840
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 124843904
1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311471
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614
1-[[(2R,3R)-1-methyl-2-phenylpiperidin-3-yl]methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129424882
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]urea
CID 98849989
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378688

Frequently Asked Questions

What is the IUPAC name of 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid (CID 80720484) is 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)o1)NC1CC2CCC1O2.
What is the InChIKey of 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid?
The InChIKey is CQKMGHOMPJGIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-12(17)11-4-2-8(20-11)6-14-13(18)15-9-5-7-1-3-10(9)19-7/h2,4,7,9-10H,1,3,5-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid?
5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 80720484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).