2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid

C13H17NO4 — CID 114267391

IUPAC2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNCC1CC2CCC1O2
InChIInChI=1S/C13H17NO4/c15-13(16)10-3-4-17-12(10)7-14-6-8-5-9-1-2-11(8)18-9/h3-4,8-9,11,14H,1-2,5-7H2,(H,15,16)
InChIKeyHKTMEVNKKIUARA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.63
Rot. Bonds5

About 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid

2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid (PubChem CID 114267391) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid
PubChem CID114267391
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNCC1CC2CCC1O2
InChIInChI=1S/C13H17NO4/c15-13(16)10-3-4-17-12(10)7-14-6-8-5-9-1-2-11(8)18-9/h3-4,8-9,11,14H,1-2,5-7H2,(H,15,16)
InChIKeyHKTMEVNKKIUARA-UHFFFAOYSA-N
XLogP1.63
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid (CID 114267391) is 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNCC1CC2CCC1O2.
What is the InChIKey of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
The InChIKey is HKTMEVNKKIUARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-13(16)10-3-4-17-12(10)7-14-6-8-5-9-1-2-11(8)18-9/h3-4,8-9,11,14H,1-2,5-7H2,(H,15,16).
What are the key properties of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 114267391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).