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

C12H15NO4 — CID 103258454

IUPAC2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNC1CC2CCC1O2
InChIInChI=1S/C12H15NO4/c14-12(15)8-3-4-16-11(8)6-13-9-5-7-1-2-10(9)17-7/h3-4,7,9-10,13H,1-2,5-6H2,(H,14,15)
InChIKeyORONBHJDCSELQH-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.39
Rot. Bonds4

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

2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 103258454) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID103258454
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNC1CC2CCC1O2
InChIInChI=1S/C12H15NO4/c14-12(15)8-3-4-16-11(8)6-13-9-5-7-1-2-10(9)17-7/h3-4,7,9-10,13H,1-2,5-6H2,(H,14,15)
InChIKeyORONBHJDCSELQH-UHFFFAOYSA-N
XLogP1.39
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.39
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-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid (CID 103258454) is 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNC1CC2CCC1O2.
What is the InChIKey of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is ORONBHJDCSELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-12(15)8-3-4-16-11(8)6-13-9-5-7-1-2-10(9)17-7/h3-4,7,9-10,13H,1-2,5-6H2,(H,14,15).
What are the key properties of 2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid?
2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.39, 4 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-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103258454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).