5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid

C14H19NO3 — CID 104608943

IUPAC5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCC2CC3CCC2C3)c1
InChIInChI=1S/C14H19NO3/c16-14(17)12-5-13(18-8-12)7-15-6-11-4-9-1-2-10(11)3-9/h5,8-11,15H,1-4,6-7H2,(H,16,17)
InChIKeyXCHAZDTWRUUQOB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.50
Rot. Bonds5

About 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid

5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid (PubChem CID 104608943) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid
PubChem CID104608943
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCC2CC3CCC2C3)c1
InChIInChI=1S/C14H19NO3/c16-14(17)12-5-13(18-8-12)7-15-6-11-4-9-1-2-10(11)3-9/h5,8-11,15H,1-4,6-7H2,(H,16,17)
InChIKeyXCHAZDTWRUUQOB-UHFFFAOYSA-N
XLogP2.50
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid
CID 107452887
5-[(8-tricyclo[5.2.1.02,6]decanylamino)methyl]furan-3-carboxylic acid
CID 104608471
1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]methanamine
CID 102835755
4-(2-bicyclo[2.2.1]heptanylmethylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 63683453
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
CID 107812584
5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608030
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608825
5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 113432528
5-[(2,3-dihydro-1H-inden-1-ylamino)methyl]furan-3-carboxylic acid
CID 104608081
4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
CID 60825331
(E)-4-(2-bicyclo[2.2.1]heptanylmethylamino)but-2-enoic acid
CID 103250955

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid (CID 104608943) is 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNCC2CC3CCC2C3)c1.
What is the InChIKey of 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid?
The InChIKey is XCHAZDTWRUUQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)12-5-13(18-8-12)7-15-6-11-4-9-1-2-10(11)3-9/h5,8-11,15H,1-4,6-7H2,(H,16,17).
What are the key properties of 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid?
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).