5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid

C12H18N2O3 — CID 103245559

IUPAC5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC1CCN(C)C1
InChIInChI=1S/C12H18N2O3/c1-8-9(5-11(17-8)12(15)16)6-13-10-3-4-14(2)7-10/h5,10,13H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyVJEDALOHVCKRFY-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.08
Rot. Bonds4

About 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid

5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103245559) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID103245559
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC1CCN(C)C1
InChIInChI=1S/C12H18N2O3/c1-8-9(5-11(17-8)12(15)16)6-13-10-3-4-14(2)7-10/h5,10,13H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyVJEDALOHVCKRFY-UHFFFAOYSA-N
XLogP1.08
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260585
5-methyl-4-[(oxolan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103258417
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
5-methyl-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 106190673
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
4-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240565
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103246654
methyl 2-methyl-5-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-3-carboxylate
CID 54950173
5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 103261996
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
4-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103255566
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid (CID 103245559) is 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC1CCN(C)C1.
What is the InChIKey of 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is VJEDALOHVCKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-9(5-11(17-8)12(15)16)6-13-10-3-4-14(2)7-10/h5,10,13H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103245559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).