3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid

C10H13NO4 — CID 103256862

IUPAC3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
SMILESCc1cc(CNC2COC2)oc1C(=O)O
InChIInChI=1S/C10H13NO4/c1-6-2-8(15-9(6)10(12)13)3-11-7-4-14-5-7/h2,7,11H,3-5H2,1H3,(H,12,13)
InChIKeyALDGQNRGKDRHIJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.77
Rot. Bonds4

About 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid

3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103256862) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103256862
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
SMILESCc1cc(CNC2COC2)oc1C(=O)O
InChIInChI=1S/C10H13NO4/c1-6-2-8(15-9(6)10(12)13)3-11-7-4-14-5-7/h2,7,11H,3-5H2,1H3,(H,12,13)
InChIKeyALDGQNRGKDRHIJ-UHFFFAOYSA-N
XLogP0.77
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3,4-dimethylcyclohexyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103253350
3-methyl-5-[[(5-oxopyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 106190640
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 114178848
5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103248585
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
3-methyl-5-[[(2-methylcyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 103243474
3-methyl-5-[[(4-methylmorpholin-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 103255451
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid (CID 103256862) is 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid is Cc1cc(CNC2COC2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is ALDGQNRGKDRHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6-2-8(15-9(6)10(12)13)3-11-7-4-14-5-7/h2,7,11H,3-5H2,1H3,(H,12,13).
What are the key properties of 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid?
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 211.22 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 3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103256862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).